21801-79-6

• 常用中文名：2-甲基咪唑并吡啶-3-羧酸
• 常用英文名：2-Methylimidazo[1,2-a]pyridine-3-carboxylic acid
• CAS号：21801-79-6
• 分子式：C₉H₈N₂O₂
• 分子量：176.172
• 发布时间：2018-12-25 20:13:02
• 更新时间：2024-01-09 22:25:11
• 下载msds

名称

• 中文名: 2-甲基咪唑并[1,2-a]吡啶-3-羧酸
• 英文名: 2-Methylimidazo[1,2-a]pyridine-3-carboxylic acid
• 中文别名: 2-甲基咪唑并吡啶-3-羧酸; 2-甲基咪唑并[1,2-A]吡啶-3-甲酸
• 英文别名: Imidazo[1,2-a]pyridine-3-carboxylic acid, 2-methyl-; 2-Methylimidazo[1,2-a]pyridine-3-carboxylic acid; MFCD00244615

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 170ºC
• 熔点: 140ºC
• 分子式: C₉H₈N₂O₂
• 分子量: 176.172
• 精确质量: 176.058578
• PSA: 54.60000
• LogP: 1.90
• 折射率: 1.653
• 储存条件: 室温，干燥密封
• 分子结构:

  1、 摩尔折射率：47.44

  2、 摩尔体积（cm³/mol）：129.5

  3、 等张比容（90.2K）：349.9

  4、 表面张力（dyne/cm）：53.1

  5、 极化率（10-24cm3）：18.81

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积54.6

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:220

  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

MSDS

Name: 2-Methylimidazo[1 2-a]pyridine-3-carboxylic acid 97% Material Safety Data Sheet Synonym: CAS: 21801-79-6 Section 1 - Chemical Product MSDS Name:2-Methylimidazo[1 2-a]pyridine-3-carboxylic acid 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 21801-79-6 2-Methylimidazo[1,2-a]pyridine-3-carbo 97% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. 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: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Get medical aid. Wash mouth out with 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: Treat symptomatically and supportively. 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. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 21801-79-6: Personal Protective Equipment Eyes: Not available. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: off-white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 177 - 179 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: Specific Gravity/Density: Molecular Formula: C9H8N2O2 Molecular Weight: 176.17 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 21801-79-6: NJ5495000 LD50/LC50: Not available. Carcinogenicity: 2-Methylimidazo[1,2-a]pyridine-3-carboxylic acid - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. 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 No information available. IMO No information available. RID/ADR No information available. 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# 21801-79-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 21801-79-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 21801-79-6 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : NJ5495000 CHEMICAL NAME : Imidazo(1,2-a)pyridine-3-carboxylic acid, 2-methyl- CAS REGISTRY NUMBER : 21801-79-6 BEILSTEIN REFERENCE NO. : 0155092 LAST UPDATED : 199612 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C9-H8-N2-O2 MOLECULAR WEIGHT : 176.19 WISWESSER LINE NOTATION : T56 AN DNJ BVQ C1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 600 mg/kg TOXIC EFFECTS : Behavioral - convulsions or effect on seizure threshold Behavioral - muscle contraction or spasticity Behavioral - irritability REFERENCE : JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 12,122,1969

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): 26-36/37/39
• 海关编码: 2933990090

合成路线

504-29-0 609-15-4 ~45% 21801-79-6

文献：MILLENNIUM PHARMACEUTICALS, INC.; TAKEDA PHARMACEUTICAL COMPANY LIMITED; BANNO, Hiroshi; HIROSE, Masaaki; KURASAWA, Osamu; LANGSTON, Steven, P.; MIZUTANI, Hirotake; SHI, Zhan; VISIERS, Irache; VOS, Tricia, J.; VYSKOCIL, Stepan Patent: WO2010/90716 A1, 2010 ; Location in patent: Page/Page column 321 ;

2549-19-1 ~96% 21801-79-6

文献：Kuemmerle, Arthur E.; Schmitt, Martine; Cardozo, Suzana V. S.; Lugnier, Claire; Villa, Pascal; Lopes, Alexandra B.; Romeiro, Nelilma C.; Justiniano, Helene; Martins, Marco A.; Fraga, Carlos A. M.; Bourguignon, Jean-Jacques; Barreiro, Eliezer J. Journal of Medicinal Chemistry, 2012 , vol. 55, # 17 p. 7525 - 7545

1693-94-3 ~% 21801-79-6

文献：Journal of the American Chemical Society, , vol. 76, p. 1845

95607-07-1 ~% 934-37-2 21801-79-6

文献：Journal of the American Chemical Society, , vol. 76, p. 1845

504-29-0 ~% 21801-79-6

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 22, # 5 p. 1870 - 1873

943112-78-5 ~% 21801-79-6

文献：Journal of Chemical Research, , vol. 35, # 4 p. 243 - 245

上下游产品

上游产品  6
504-29-0 609-15-4 2549-19-1 1693-94-3
95607-07-1 943112-78-5
下游产品  2
21801-89-8 570361-36-3

海关

海关编码	2933990090
中文概述	2933990090. 其他仅含氮杂原子的杂环化合物. 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	2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%