2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid

• ChemBase编号: 10138
• 分子式: C13H11NO3
• 平均质量: 229.23134
• 单一同位素质量: 229.07389322
• SMILES: c1cc2c3c(c1)cc(c(=O)n3CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C13H11NO3/c15-12-10(13(16)17)7-9-4-1-3-8-5-2-6-14(12)11(8)9/h1,3-4,7H,2,5-6H2,(H,16,17)
• InChIKey: HMCFZIUMULQCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid; 2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid
• IUPAC传统名: 2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid; 2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid
• 别名: 6-Carboxy-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one; 2,3-Dihydro-5-oxo-1H,5H-pyrido[3,2,1-ij]quinoline-6-carboxylic acid; 3-oxo-3,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic acid; 2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]-quinolizine-6-carboxylic acid

登记号

• CAS号: 386715-42-0
• MDL号: MFCD01567810
• PubChem SID: 160973445
• PubChem CID: 2761136

理论计算性质

• Acid pKa: 3.6143749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34865922
• LogD (pH = 7.4): -1.8050892
• Log P: 1.5329087
• 摩尔折射率: 62.38 cm^3
• 极化性: 23.31412 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

理化性质

• 熔点: 255-258°C

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