1004-38-2

• 常用中文名：2,4,6-三氨基嘧啶
• 常用英文名：Pyrimidin-2,4,6-triamin
• CAS号：1004-38-2
• 分子式：C₄H₇N₅
• 分子量：125.132
• 相关类别： 医药中间体 杂环化合物 嘧啶类化合物 氨基嘧啶
• 发布时间：2018-06-27 08:46:41
• 更新时间：2024-01-02 07:04:07
• 【用途一】
  用于抗肿瘤药、抗癌药及氨苯蝶啶、甲氨碟呤等药物的合成
  【用途二】
  该品是药物氨苯喋啶和氨喋呤的中间体。

名称

• 中文名: 2,4,6-三氨基嘧啶
• 英文名: 2,4,6-triaminopyrimidine
• 中文别名: 三氨基嘧啶
• 英文别名: TRIAMINOPYRIMIDINE; EINECS 213-720-7; 1,3,5-triaminopyrimidine; Pyrimidine-2,4,6-triamine; 2,3-DIHYDRO-BENZOFURAN-3-YLAMINE HYDROCHLORIDE; 6-TriaMinopyriMidine; 2,4,6-Pyrimidinetriamine; MFCD00006100; 2,4,6-triamino pyrimidine; 2,4,6-Triaminopyrimidin; 2,4,6-Triaminopyrimidene; IFLAB-BB F1918-0050; Pyrimidin-2,4,6-triamin; 2,4,6-Traminopyrimidne; 2,4,6-Triamino; 2,4,6-Triaminopyrimidine; 2,4,6-Triamino Pyridine; 2,4,6-TRIAMINO-PYRIMIDINE

物化性质

• 密度: 1.5±0.1 g/cm3
• 沸点: 530.8±53.0 °C at 760 mmHg
• 熔点: 249-251 °C(lit.)
• 分子式: C₄H₇N₅
• 分子量: 125.132
• 闪点: 308.2±18.1 °C
• 精确质量: 125.070145
• PSA: 103.84000
• LogP: -1.01
• 外观性状: 灰白色粉末
• 蒸汽压: 0.0±1.4 mmHg at 25°C
• 折射率: 1.793
• 储存条件:

  保持容器密封，储存在阴凉，干燥的地方。

• 稳定性:

  本品具有刺激作用，万一接触眼睛，立即使用大量清水冲洗并送医诊治，操作人员需要穿戴合适的防护用具。

• 水溶解性: 36.5 g/L (20 ºC)
• 分子结构:

  1、 摩尔折射率：35.14

  2、 摩尔体积（cm³/mol）：82.7

  3、 等张比容（90.2K）：273.0

  4、 表面张力（dyne/cm）：118.7

  5、 介电常数：不可用

  6、 偶极距（10^-24cm³）：不可用

  7、 极化率：13.93

• 计算化学:

  1.疏水参数计算参考值（XlogP）:-0.8

  2.氢键供体数量:3

  3.氢键受体数量:5

  4.可旋转化学键数量:0

  5.互变异构体数量:10

  6.拓扑分子极性表面积104

  7.重原子数量:9

  8.表面电荷:0

  9.复杂度:85

  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:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：针状晶体或白色粉末

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：250~253

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,23mmHg）：未确定

  7. 折射率(n 20/D) ：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：易溶于水，水溶性36.5g/L（20℃），难溶于醇和醚。水溶液呈碱性。

MSDS

Name: 2 4 6-Triaminopyrimidine 97% Material Safety Data Sheet Synonym: CAS: 1004-38-2 Section 1 - Chemical Product MSDS Name:2 4 6-Triaminopyrimidine 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 1004-38-2 2,4,6-Triaminopyrimidine, 97% 97% 213-720-7 Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Inhalation: Causes respiratory tract irritation. Chronic: Not available. Section 4 - FIRST AID MEASURES Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Skin: Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Ingestion: If victim is conscious and alert, give 2-4 cupfuls of milk or water. Get medical aid. Inhalation: Remove from exposure and move to fresh air immediately. Get medical aid if cough or other symptoms appear. 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. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Vacuum or sweep up material and place into a suitable disposal container. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. 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. Exposure Limits CAS# 1004-38-2: Personal Protective Equipment Eyes: Wear chemical splash goggles. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear a chemical apron. Respirators: A NIOSH/MSHA approved air purifying dust or mist respirator or European Standard EN 149. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: slightly beige Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 249 - 251 deg C Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: slightly soluble Specific Gravity/Density: Molecular Formula: C4H7N5 Molecular Weight: 125.13 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Not available. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, carbon dioxide. Hazardous Polymerization: Will not occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1004-38-2 unlisted. LD50/LC50: Not available. Carcinogenicity: 2,4,6-Triaminopyrimidine, 97% - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION 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: XI Risk Phrases: R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 1004-38-2: No information available. Canada CAS# 1004-38-2 is listed on Canada's DSL List. CAS# 1004-38-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1004-38-2 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 对水是稍微有害的，不要让未稀释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。

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xi:Irritant
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36-S37/39
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• 海关编码: 2933599090

合成路线

24867-23-0 ~% 1004-38-2

文献：Journal of the American Chemical Society, , vol. 72, p. 4271 Journal of the American Chemical Society, , vol. 73, p. 3862

506-93-4 109-77-3 ~86% 1004-38-2

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 15, # 1 p. 73 - 76

113-00-8 109-77-3 ~% 1004-38-2

文献：Chemische Berichte, , vol. 37, p. 4547

3764-01-0 ~% 1004-38-2

文献：Chemische Berichte, , vol. 34, p. 3363

3764-01-0 ~% 1004-38-2 156-83-2

文献：Chemische Berichte, , vol. 36, p. 2234 Chemische Berichte, , vol. 34, p. 3363

1422426-90-1 ~% 1004-38-2

文献：Journal of the American Chemical Society, , vol. 135, # 7 p. 2447 - 2450

3764-01-0 7664-41-7 ~% 1004-38-2

文献：Chemische Berichte, , vol. 36, p. 2227 Chemische Berichte, , vol. 34, p. 3363

50-01-1 109-77-3 ~82% 1004-38-2

文献：Australian Journal of Chemistry, , vol. 60, # 2 p. 120 - 123

88075-69-8 ~% 1004-38-2

文献：Journal of Heterocyclic Chemistry, , vol. 25, # 6 p. 1697 - 1700

上下游产品

上游产品  8
24867-23-0 506-93-4 109-77-3 50-01-1
113-00-8 3764-01-0 88075-69-8 7664-41-7
下游产品  10
18620-92-3 18620-97-8 2227-25-0 19181-36-3
2877-65-8 31458-45-4 1006-23-1 88075-69-8
124-40-3 32524-43-9

制备

由氰乙酸乙酯经氨化生成氰乙酰胺，再经消除反应得到丙二腈，最后经环合制得2,4,6-三氨基嘧啶。

海关

海关编码	2933599090
中文概述	2933599090. 其他结构上有嘧啶环的化合物(包括其他结构上有哌嗪环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%