4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylic acid

• ChemBase编号: 6739
• 分子式: C11H6F3NO3
• 平均质量: 257.1654496
• 单一同位素质量: 257.02997772
• SMILES: c1cc(c2c(c1)c(c(cn2)C(=O)O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnc2c(c1O)cccc2C(F)(F)F
• InChI: InChI=1S/C11H6F3NO3/c12-11(13,14)7-3-1-2-5-8(7)15-4-6(9(5)16)10(17)18/h1-4H,(H,15,16)(H,17,18)
• InChIKey: GQZVPBYGGIQINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylic acid
• IUPAC传统名: 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylic acid
• 别名: 4-Hydroxy-8-(trifluoromethyl)-3-quinoline-carboxylic acid; 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylic acid; 4-Hydroxy-8-(trifluoromethyl)quinoline-3-carboxylic acid 97%

登记号

• CAS号: 23779-95-5
• MDL号: MFCD00047603
• PubChem SID: 160970046
• PubChem CID: 90260

理论计算性质

• Acid pKa: 3.463572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9820035
• LogD (pH = 7.4): -0.37436387
• Log P: 3.0127666
• 摩尔折射率: 55.1901 cm^3
• 极化性: 21.105713 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.199

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 97%