4-(2-hydroxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 16399
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: C1(c2c(CC(N1)C(=O)O)[nH]cn2)c1c(cccc1)O
• Canonical SMILES: OC(=O)C1NC(c2ccccc2O)c2c(C1)[nH]cn2
• InChI: InChI=1S/C13H13N3O3/c17-10-4-2-1-3-7(10)11-12-8(14-6-15-12)5-9(16-11)13(18)19/h1-4,6,9,11,16-17H,5H2,(H,14,15)(H,18,19)
• InChIKey: WHUQCPQHHXPQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 4-(2-hydroxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 4-(2-Hydroxy-phenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid; 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

登记号

• CAS号: 79638-54-3
• MDL号: MFCD03057909; MFCD00631977
• PubChem SID: 160979706
• PubChem CID: 3094232

理论计算性质

• Acid pKa: 2.5325136
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.542954
• LogD (pH = 7.4): -2.137472
• Log P: -1.5377326
• 摩尔折射率: 67.2048 cm^3
• 极化性: 26.043211 Å^3
• 极化表面积: 98.24 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