8-fluoroquinoline-2-carboxylic acid

• ChemBase编号: 143697
• 分子式: C10H6FNO2
• 平均质量: 191.1585432
• 单一同位素质量: 191.03825666
• SMILES: c1cc2ccc(nc2c(c1)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C10H6FNO2/c11-7-3-1-2-6-4-5-8(10(13)14)12-9(6)7/h1-5H,(H,13,14)
• InChIKey: IAHHHCKXIHRMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoroquinoline-2-carboxylic acid
• IUPAC传统名: 8-fluoroquinoline-2-carboxylic acid
• 别名: 8-Fluoroquinoline-2-carboxylic acid; 8-fluoroquinoline-2-carboxylic acid

登记号

• CAS号: 914208-13-2
• MDL号: MFCD08690746
• PubChem SID: 162237914
• PubChem CID: 28063305

理论计算性质

• Acid pKa: 3.7327764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53772765
• LogD (pH = 7.4): -0.9801085
• Log P: 2.3170357
• 摩尔折射率: 47.0799 cm^3
• 极化性: 18.94923 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

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H6FNO2

详细说明

Sigma Aldrich - CBR00482

Other Notes
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