2-oxo-1H,2H,5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carboxylic acid

• ChemBase编号: 17255
• 分子式: C11H13NO3
• 平均质量: 207.22582
• 单一同位素质量: 207.08954328
• SMILES: c12c([nH]c(=O)c(c1)C(=O)O)CCCCC2
• Canonical SMILES: OC(=O)c1cc2CCCCCc2[nH]c1=O
• InChI: InChI=1S/C11H13NO3/c13-10-8(11(14)15)6-7-4-2-1-3-5-9(7)12-10/h6H,1-5H2,(H,12,13)(H,14,15)
• InChIKey: LJABIYWOOVOKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1H,2H,5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-oxo-1H,5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carboxylic acid
• 别名: 2-Oxo-2,5,6,7,8,9-hexahydro-1H-cyclohepta[b]pyridine-3-carboxylic acid; 2-Oxo-2,5,6,7,8,9-hexahydro-1H-cyclohepta[b]-pyridine-3-carboxylic acid; 2-oxo-1H,2H,5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carboxylic acid

登记号

• MDL号: MFCD07186450
• PubChem SID: 160980562
• PubChem CID: 6484266

理论计算性质

• Acid pKa: 4.187844
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33272445
• LogD (pH = 7.4): -2.0442367
• Log P: 0.9974728
• 摩尔折射率: 56.1445 cm^3
• 极化性: 20.80953 Å^3
• 极化表面积: 66.4 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: 247 - 249°C
• 分配系数: 1.57
• 疏水性(logP): 1.701

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+%