3,5,6-trichloroquinoline-8-carboxylic acid

• ChemBase编号: 178980
• 分子式: C10H4Cl3NO2
• 平均质量: 276.50326
• 单一同位素质量: 274.93076141
• SMILES: c1c(c(c2c(c1C(=O)O)ncc(c2)Cl)Cl)Cl
• Canonical SMILES: Clc1cnc2c(c1)c(Cl)c(cc2C(=O)O)Cl
• InChI: InChI=1S/C10H4Cl3NO2/c11-4-1-5-8(13)7(12)2-6(10(15)16)9(5)14-3-4/h1-3H,(H,15,16)
• InChIKey: HGMQKAMHFFQHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,6-trichloroquinoline-8-carboxylic acid
• IUPAC传统名: 3,5,6-trichloroquinoline-8-carboxylic acid
• 别名: 3,5,6-Trichloroquinoline-8-carboxylic Acid; 3,5,6-Trichloro-8-quinolinecarboxylic Acid

登记号

• PubChem SID: 164234890
• PubChem CID: 71752715

理论计算性质

• Acid pKa: 2.8072271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95168394
• LogD (pH = 7.4): 0.10585599
• Log P: 3.6006174
• 摩尔折射率: 61.6499 cm^3
• 极化性: 25.037292 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T774285

3,5,6-Trichloro-8-quinolinecarboxylic Acid is an impurity of Quinclorac (Q670300).