3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid hydrate

• ChemBase编号: 144279
• 分子式: C10H10N2O4
• 平均质量: 222.1974
• 单一同位素质量: 222.06405681
• SMILES: c1ccc(c(c1)c1cc([nH]n1)C(=O)O)O.O
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)O.O
• InChI: InChI=1S/C10H8N2O3.H2O/c13-9-4-2-1-3-6(9)7-5-8(10(14)15)12-11-7;/h1-5,13H,(H,11,12)(H,14,15);1H2
• InChIKey: FYPAKDCEIDGXLB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13194002
• PubChem SID: 162238494
• PubChem CID: 71311076

理论计算性质

• Acid pKa: 3.4877996
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.42123547
• LogD (pH = 7.4): -1.8036344
• Log P: 1.5845242
• 摩尔折射率: 53.6242 cm^3
• 极化性: 21.033905 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

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H10N2O4

详细说明

Sigma Aldrich - CBR01007

Analysis Note
may contain up to 1 eq water
Other Notes
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