3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 12615
• 分子式: C7H9N3O2
• 平均质量: 167.16526
• 单一同位素质量: 167.06947654
• SMILES: C1(NCc2c(C1)[nH]cn2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2c(CN1)nc[nH]2
• InChI: InChI=1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)
• InChIKey: YCFJXOFFQLPCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: (S)-4,5,6,7-Tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid hydrochloride; 4,5,6,7-Tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

登记号

• CAS号: 88980-06-7; 495-77-2
• MDL号: MFCD00182109; MFCD00222266
• PubChem SID: 160975922
• PubChem CID: 363935

理论计算性质

• Acid pKa: 1.3068843
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6161263
• LogD (pH = 7.4): -3.5733714
• Log P: -3.5328343
• 摩尔折射率: 40.866 cm^3
• 极化性: 15.887313 Å^3
• 极化表面积: 78.01 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

• 分配系数: -1.123

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%
• 成盐信息: HCl