1-(2-hydroxyethyl)-3-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 282922
• 分子式: C8H9F3N2O3
• 平均质量: 238.1638696
• 单一同位素质量: 238.05652682
• SMILES: c1(c(c(nn1CCO)C)C(=O)O)C(F)(F)F
• Canonical SMILES: OCCn1nc(c(c1C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C8H9F3N2O3/c1-4-5(7(15)16)6(8(9,10)11)13(12-4)2-3-14/h14H,2-3H2,1H3,(H,15,16)
• InChIKey: GURKAETXLQHHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-3-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 1-(2-hydroxyethyl)-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• 别名: 1-(2-hydroxyethyl)-3-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD22369998
• PubChem SID: 180668453
• PubChem CID: 71695291

理论计算性质

• Acid pKa: 3.1234834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.090849
• LogD (pH = 7.4): -3.1663854
• Log P: 0.1554972
• 摩尔折射率: 58.9526 cm^3
• 极化性: 17.118492 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 151 - 153°C
• 疏水性(logP): -0.353

产品相关信息

• 纯度: 95%