1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid dihydrate

• ChemBase编号: 24018
• 分子式: C7H13N3O4
• 平均质量: 203.19582
• 单一同位素质量: 203.09060591
• SMILES: c12c(nc[nH]2)CNC(C1)C(=O)O.O.O
• Canonical SMILES: OC(=O)C1NCc2c(C1)[nH]cn2.O.O
• InChI: InChI=1S/C7H9N3O2.2H2O/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);2*1H2
• InChIKey: SDDIHJABHHXPRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid dihydrate
• IUPAC传统名: 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid dihydrate
• 别名: 4,5,6,7-Tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid dihydrate

登记号

• MDL号: MFCD09997598
• PubChem SID: 160987325
• PubChem CID: 46735934

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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false