13-hydroxy-11-methyl-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaene-10-carboxylic acid

• ChemBase编号: 12630
• 分子式: C13H10N2O3
• 平均质量: 242.2301
• 单一同位素质量: 242.06914219
• SMILES: c1cc2c(cc1)nc1n2c(cc(c1C(=O)O)C)O
• Canonical SMILES: OC(=O)c1c(C)cc(n2c1nc1c2cccc1)O
• InChI: InChI=1S/C13H10N2O3/c1-7-6-10(16)15-9-5-3-2-4-8(9)14-12(15)11(7)13(17)18/h2-6,16H,1H3,(H,17,18)
• InChIKey: MPSDNRSOZFZWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-hydroxy-11-methyl-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaene-10-carboxylic acid
• IUPAC传统名: 13-hydroxy-11-methyl-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaene-10-carboxylic acid
• 别名: 1-Hydroxy-3-methyl-benzo[4,5]imidazo[1,2-a]-pyridine-4-carboxylic acid

登记号

• MDL号: MFCD01957179
• PubChem SID: 160975937
• PubChem CID: 780421

理论计算性质

• Acid pKa: 3.0749402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15157816
• LogD (pH = 7.4): -1.2019527
• Log P: 0.6695156
• 摩尔折射率: 65.4237 cm^3
• 极化性: 25.499294 Å^3
• 极化表面积: 74.83 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