1-(2-fluoro-5-methylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 283895
• 分子式: C11H9FN2O3
• 平均质量: 236.1991632
• 单一同位素质量: 236.05972038
• SMILES: n1(nc(c(c1)O)C(=O)O)c1c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)C(=O)O)O)F
• InChI: InChI=1S/C11H9FN2O3/c1-6-2-3-7(12)8(4-6)14-5-9(15)10(13-14)11(16)17/h2-5,15H,1H3,(H,16,17)
• InChIKey: NZTKUJCXIAFBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-5-methylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(2-fluoro-5-methylphenyl)-4-hydroxypyrazole-3-carboxylic acid
• 别名: 1-(2-fluoro-5-methylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD11133611
• PubChem SID: 180669426
• PubChem CID: 43133858

理论计算性质

• Acid pKa: 2.8421943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50098234
• LogD (pH = 7.4): -0.38636267
• Log P: 3.1050556
• 摩尔折射率: 58.5424 cm^3
• 极化性: 21.884535 Å^3
• 极化表面积: 75.35 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

• 熔点: 201 - 203°C
• 疏水性(logP): 3.111

产品相关信息

• 纯度: 95%