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

• ChemBase编号: 12451
• 分子式: C13H13N3O2
• 平均质量: 243.26122
• 单一同位素质量: 243.10077667
• SMILES: C1(NC(c2c(C1)[nH]cn2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccccc2)c2c(C1)[nH]cn2
• InChI: InChI=1S/C13H13N3O2/c17-13(18)10-6-9-12(15-7-14-9)11(16-10)8-4-2-1-3-5-8/h1-5,7,10-11,16H,6H2,(H,14,15)(H,17,18)
• InChIKey: KFBHKNNDUHHZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; 4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 4-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; 4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 4-Phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]-pyridine-6-carboxylic acid; 4-Phenyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid; 4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

登记号

• MDL号: MFCD00488388; MFCD04448839
• PubChem SID: 160975758
• PubChem CID: 2771117

理论计算性质

• Acid pKa: 1.5110586
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7576828
• LogD (pH = 7.4): -1.6056194
• Log P: -1.5381799
• 摩尔折射率: 64.9828 cm^3
• 极化性: 25.410532 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 209 - 211°C
• 分配系数: 0.786
• 疏水性(logP): -1.807

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%