3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 114920
• 分子式: C10H8N2O3
• 平均质量: 204.18212
• 单一同位素质量: 204.05349213
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c13-7-3-1-6(2-4-7)8-5-9(10(14)15)12-11-8/h1-5,13H,(H,11,12)(H,14,15)
• InChIKey: YAYDMJNTBGROTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxylic acid
• 别名: 3-(4-Hydroxyphenyl)-1H-pyrazole-5-carboxylic acid; 3-(4-Hydroxyphenyl)-1H-pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD08282768; MFCD08731913
• PubChem SID: 162099710
• PubChem CID: 8022834

理论计算性质

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.42038372
• LogD (pH = 7.4): -1.7983713
• Log P: 1.5845242
• 摩尔折射率: 53.6242 cm^3
• 极化性: 21.02665 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.4916143

分子性质

理化性质

• 分配系数: 1.79
• 疏水性(logP): 2.03

产品相关信息

• 纯度: 95%; 95+%
• Empirical Formula (Hill Notation): C10H8N2O3

详细说明

Sigma Aldrich - CBR00586

Other Notes
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