2079-89-2

• 常用中文名：3-延胡素酸氨基丙腈酯
• 常用英文名：3-aminopropionitrile fumarate
• CAS号：2079-89-2
• 分子式：C₇H₁₀N₂O₄
• 分子量：186.165
• 相关类别： 化学试剂 有机试剂 氰化物/腈
• 发布时间：2018-04-15 08:00:00
• 更新时间：2024-01-08 10:23:13
• 3-Aminopropionitrile fumarate (2:1) 是一种山黧豆素，能抑制胶原蛋白 (collagen) 之间的交联。

名称

• 中文名: 3-延胡素酸氨基丙腈酯
• 英文名: 3-aminopropionitrile fumarate
• 中文别名: 延胡索酸-3-氨基丙腈酯; 3-氨丙基腈延胡索酸盐; 富马酸3-氨基丙腈
• 英文别名: Propionitrile, 3-amino-, fumarate (2:1); 2-Cyanoethanaminium hydrogen (2E)-but-2-enedioate (1:1:1); 2-aminopropionitril fumarate; 3-Aminopropanenitrile (2E)-but-2-enedioate (1:1); Propanenitrile, 3-amino-, (2E)-2-butenedioate (1:1); NH2CH2CH2CN0.5(HO2CCH=CHCO2H); EINECS 218-208-7; bis(3-aminopropiononitrile) fumarate; 3-Aminopropionitrile, fumarate; Propionitrile, 3-amino-, fumarate; B-aminopropionitrile; 3-Aminopionitrile Fumarate; Propionitrile, 3-amino-, fumarate (1:1); 3-Aminopropionitrile fumarate salt; di(2-cyanoethylammonium) fumarate; β-Aminopropionitrile, fumarate; 2-Cyanoethylamine hemifumarate; MFCD00078321; Propanenitrile, 3-amino-, (E)-2-butenedioate (1:1); 3-Aminopropionitrile fumarate; B-aminopropionitrile fumarate; B-aminopropionitrile monofumarate; 3-amino-propionitrilfumarate(2:1); 3-Aminopropanenitrile (2E)-2-butenedioate (1:1); ethanaminium, 2-cyano- (2E)-2-butenedioate, hydrogen salt (1:1:1); EINECS 206-527-4; 3-Aminopropionitrile fumarate (2:1)

物化性质

• 沸点: 355.5ºC at 760 mmHg
• 熔点: 177 °C (dec.)(lit.)
• 分子式: C₇H₁₀N₂O₄
• 分子量: 186.165
• 闪点: 183ºC
• 精确质量: 186.064056
• PSA: 124.41000
• LogP: 0.27088
• 蒸汽压: 5.19E-06mmHg at 25°C
• 储存条件:

  1.本品应密封保存。

• 稳定性:

  1.避免与氧化物接触，危险的分解产品是一氧化碳和二氧化碳，氧化氮，氰化氢

  2.可燃;遇热产生有毒氮氧化物和氰化物烟雾

  3.具有刺激性，可能引起先天性异常，使用时避免吸入本品的粉尘，避免与眼睛及皮肤接触。

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：

  2、 氢键供体数量：3

  3、 氢键受体数量：6

  4、 可旋转化学键数量：3

  5、 互变异构体数量：

  6、 拓扑分子极性表面积（TPSA）：124

  7、 重原子数量： 13

  8、 表面电荷：0

  9、 复杂度：168

  10、同位素原子数量：0

  11、确定原子立构中心数量：0

  12、不确定原子立构中心数量：0

  13、确定化学键立构中心数量：1

  14、不确定化学键立构中心数量：0

  15、共价键单元数量：2

• 更多:

  1. 性状：结晶。

  2. 密度（g/mL,25/4℃）： 未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：174～178（分解）

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定。

生物活性

• 描述: 3-Aminopropionitrile fumarate (2:1) 是一种山黧豆素,能抑制胶原蛋白 (collagen) 之间的交联。
• 相关类别:
  信号通路 >> 其他 >> 其他
• 靶点:

  Collagen[1].

• 体内研究: 诱导肌腱炎后20天,用3-氨基丙腈富马酸盐(2：1)(BAPN-F)进行病灶内治疗,对侧肢体接受盐水。获得活组织检查,并在实验的第150天进行粗略和组织病理学分析。通过超声和组织病理学检查观察,在受控运动的3-氨基丙腈富马酸盐(2：1)组中愈合区域中的胶原纤维排列模式比在另一组中更好。目前的结果表明,富马酸3-氨基丙腈(2：1)与控制负荷相结合改善了瘢痕重塑和肌腱伤口胶原成熟[1]。
• 动物实验: 马[1]在诱导急性肌腱炎后，将7只雌性和9只雄性马随机分配到两组（G1和G2）进行不同的治疗。每组由8只注射1型胶原酶的动物组成，1 mL，2.5 mg / mL，中间掌骨位于前肢两侧的浅表数字屈肌腱中。注射胶原酶20天后，其中一只肢体（G1A / G2A）注射富含3-氨基丙腈富马酸盐（2：1），3 mL，0.8 mg / mL，另一肢（G1B）接受相同体积缓冲盐水作为对照。第一组留在休息室，第二组在实验期间接受控制运动[1]。
• 参考文献:

  [1]. A.L.G. Alves, et al. Effects of beta-aminopropionitrile fumarate and exercise on equine tendon healing: gross and histological aspects. Journal of Equine Veterinary Science, 2001, 21 (7) :335-340.

MSDS

Name: 3-Aminopropionitrile fumarate 99+% Material Safety Data Sheet Synonym: 3-Aminopropionitrile, fumarate; BAPN fumarate; beta-Aminopropionitrile, fumarate; beta-Apn; Bis(3-aminopropiononitrile) fumarate; Di-bapn fumarate; Di-beta-aminopropionitrile fumarate; Propanenitrile, 3-amino-, (E)-2-butenedioate (2:1); Pr CAS: 2079-89-2 Section 1 - Chemical Product MSDS Name:3-Aminopropionitrile fumarate 99+% Material Safety Data Sheet Synonym:3-Aminopropionitrile, fumarate; BAPN fumarate; beta-Aminopropionitrile, fumarate; beta-Apn; Bis(3-aminopropiononitrile) fumarate; Di-bapn fumarate; Di-beta-aminopropionitrile fumarate; Propanenitrile, 3-amino-, (E)-2-butenedioate (2:1); Pr Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 2079-89-2 3-Aminopropionitrile fumarate 99+ 218-208-7 Hazard Symbols: XN Risk Phrases: 22 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful if swallowed.Harmful.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Notes to Physician: Section 5 - FIRE FIGHTING MEASURES General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Do not get in eyes, on skin, or on clothing. Do not ingest or inhale. Use only in a chemical fume hood. Do not breathe dust. Storage: Keep containers tightly closed. Store in a cool, dry area away from incompatible substances. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 2079-89-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves and clothing to prevent skin exposure. Clothing: Wear appropriate protective clothing to minimize contact with skin. Respirators: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Powder Color: white Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 170.00 - 173.00 deg C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: 170 deg C Solubility in water: Not available. Specific Gravity/Density: Not available. Molecular Formula: C3H6N2.0.5C4H4O4 Molecular Weight: 128.13 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, strong oxidants. Incompatibilities with Other Materials: Strong oxidizing agents, strong reducing agents, strong acids, strong bases. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide, cyanide fumes. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 2079-89-2: UG0700000 LD50/LC50: Not available. Oral, Rat: LD50 = 800 Carcinogenicity: 3-Aminopropionitrile fumarate - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Other No information available. Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XN Risk Phrases: R 22 Harmful if swallowed. Safety Phrases: S 23 Do not inhale gas/fumes/vapour/spray. WGK (Water Danger/Protection) CAS# 2079-89-2: No information available. Canada CAS# 2079-89-2 is listed on Canada's NDSL List. CAS# 2079-89-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 2079-89-2 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 口服-大鼠LDL0: 800 毫克/公斤; 腹腔-小鼠LD50: 5362 毫克/公斤 生态学数据: 对水是稍微有危害的，不要让未稀释的或大量的产品接触地下水，水道或者污水系统，若无政府许可，勿将材料排入周围环境 CHEMICAL IDENTIFICATION RTECS NUMBER : UG0700000 CAS REGISTRY NUMBER : 2079-89-2 LAST UPDATED : 199706 DATA ITEMS CITED : 16 MOLECULAR FORMULA : C4-H4-O4.2C3-H6-N2 MOLECULAR WEIGHT : 256.30 WISWESSER LINE NOTATION : QV1U1VQ -T &Z2CN HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 800 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 5,33,1972 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Administration onto the skin SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 23130 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : EXMPA6 Experimental and Molecular Pathology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1962- Volume(issue)/page/year: 39,154,1983 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 5362 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : EXMPA6 Experimental and Molecular Pathology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1962- Volume(issue)/page/year: 39,154,1983 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - hamster DOSE/DURATION : 5 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 14,43,1976 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 1 gm/kg SEX/DURATION : female 15 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) REFERENCE : TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 24,43,1981 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 600 mg/kg SEX/DURATION : female 15 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Embryo or Fetus - other effects to embryo Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) REFERENCE : DEBIAO Developmental Biology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 27,327,1972 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 1 gm/kg SEX/DURATION : female 17 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - musculoskeletal system REFERENCE : TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 10,165,1974 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 1200 mg/kg SEX/DURATION : female 15-20 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Embryo or Fetus - fetal death REFERENCE : ARPAAQ Archives of Pathology. (Chicago, IL) V.5(3)-50(3), 1928-50; V.70-99, 1960-75. For publisher information, see APLMAS. Volume(issue)/page/year: 81,60,1966 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 1200 mg/kg SEX/DURATION : female 13-18 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - homeostasis Reproductive - Specific Developmental Abnormalities - other developmental abnormalities REFERENCE : ARPAAQ Archives of Pathology. (Chicago, IL) V.5(3)-50(3), 1928-50; V.70-99, 1960-75. For publisher information, see APLMAS. Volume(issue)/page/year: 81,60,1966 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 1800 mg/kg SEX/DURATION : female 14-16 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) REFERENCE : FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 10,839,1972 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 1800 mg/kg SEX/DURATION : female 13-14 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) REFERENCE : FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 10,839,1972 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 2700 mg/kg SEX/DURATION : female 14-16 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) REFERENCE : FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 10,839,1972 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 1250 mg/kg SEX/DURATION : female 11 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) REFERENCE : TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 14,43,1976 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 1250 mg/kg SEX/DURATION : female 11 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) Reproductive - Specific Developmental Abnormalities - homeostasis REFERENCE : TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 14,43,1976 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 2500 mg/kg SEX/DURATION : female 7 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - Central Nervous System REFERENCE : TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 14,43,1976

安全

• 符号: GHS08
• 信号词: Danger
• 危害声明: H360
• 警示性声明: P201-P308 + P313
• 个人防护装备: Eyeshields;Gloves;type P2 (EN 143) respirator cartridges
• 危害码 (欧洲): Xn:Harmful;
• 风险声明 (欧洲): R22
• 安全声明 (欧洲): S53-S45
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• RTECS号: UG0700000
• 海关编码: 2926909090

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海关编码	2926909090
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