4-hydroxy-7,8-dimethylquinoline-3-carboxylic acid

• ChemBase编号: 120127
• 分子式: C12H11NO3
• 平均质量: 217.22064
• 单一同位素质量: 217.07389322
• SMILES: c1(c(c2c(nc1)c(c(cc2)C)C)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)ccc(c2C)C
• InChI: InChI=1S/C12H11NO3/c1-6-3-4-8-10(7(6)2)13-5-9(11(8)14)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: NDYCTYRHTJYACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-7,8-dimethylquinoline-3-carboxylic acid
• IUPAC传统名: 4-hydroxy-7,8-dimethylquinoline-3-carboxylic acid
• 别名: 4-hydroxy-7,8-dimethylquinoline-3-carboxylic acid; 7,8-DIMETHYL-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID

登记号

• CAS号: 53164-36-6
• PubChem SID: 162214480
• PubChem CID: 735358

理论计算性质

• Acid pKa: 3.7844205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1773124
• LogD (pH = 7.4): -0.21017717
• Log P: 3.1617608
• 摩尔折射率: 59.2988 cm^3
• 极化性: 23.399937 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%
• 分类: Derivatives & analogs of Natural Compounds