methyl 3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 44994
• 分子式: C9H9N3O2
• 平均质量: 191.18666
• 单一同位素质量: 191.06947654
• SMILES: c1(cnc2c(c1)ncn2C)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C9H9N3O2/c1-12-5-11-7-3-6(9(13)14-2)4-10-8(7)12/h3-5H,1-2H3
• InChIKey: FVAYYLMAWRYWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate
• 别名: Methyl 3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxylate; Methyl 3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxylate

登记号

• CAS号: 1171920-82-3
• MDL号: MFCD12922813
• PubChem SID: 162049757
• PubChem CID: 46737962

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6360308
• LogD (pH = 7.4): 0.6364414
• Log P: 0.63644665
• 摩尔折射率: 49.6862 cm^3
• 极化性: 19.29979 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C9H9N3O2

详细说明

Sigma Aldrich - ADE001230

Other Notes
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