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

• ChemBase编号: 32552
• 分子式: C8H7N3O2
• 平均质量: 177.16008
• 单一同位素质量: 177.05382648
• SMILES: c1(cnc2c(c1)ncn2C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C8H7N3O2/c1-11-4-10-6-2-5(8(12)13)3-9-7(6)11/h2-4H,1H3,(H,12,13)
• InChIKey: GPELOYZLVAHJOP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1138444-24-2
• MDL号: MFCD11857697
• PubChem SID: 160995859
• PubChem CID: 23000201

理论计算性质

• Acid pKa: 3.8163605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4244707
• LogD (pH = 7.4): -2.9776385
• Log P: 0.110288896
• 摩尔折射率: 44.9171 cm^3
• 极化性: 17.224464 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 284 - 286°C
• 疏水性(logP): 0.659

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C8H7N3O2

详细说明

Sigma Aldrich - ADE001218

Other Notes
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