2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid

• ChemBase编号: 56991
• 分子式: C13H11NO3
• 平均质量: 229.23134
• 单一同位素质量: 229.07389322
• SMILES: c1cc2c3c(c1)c(=O)c(cn3C(C2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn2C(C)Cc3c2c(c1=O)ccc3
• InChI: InChI=1S/C13H11NO3/c1-7-5-8-3-2-4-9-11(8)14(7)6-10(12(9)15)13(16)17/h2-4,6-7H,5H2,1H3,(H,16,17)
• InChIKey: WTGRJHKPPOBGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid; 2-methyl-9-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
• IUPAC传统名: 2-methyl-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid; 2-methyl-9-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
• 别名: 2-methyl-6-oxo-2,6-dihydro-1H-pyrrolo[3,2,1-ij]quinoline-5-carboxylic acid; 2-Methyl-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]-quinoline-5-carboxylic acid

登记号

• MDL号: MFCD11695590
• PubChem SID: 162061754
• PubChem CID: 20549780

理论计算性质

• Acid pKa: 6.131539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7384268
• LogD (pH = 7.4): 0.5406858
• Log P: 1.829569
• 摩尔折射率: 63.0562 cm^3
• 极化性: 23.163593 Å^3
• 极化表面积: 57.61 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

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds