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

• ChemBase编号: 144301
• 分子式: C9H10N2O4
• 平均质量: 210.1867
• 单一同位素质量: 210.06405681
• SMILES: Cc1ccc(o1)c1cc([nH]n1)C(=O)O.O
• Canonical SMILES: Cc1ccc(o1)c1cc([nH]n1)C(=O)O.O
• InChI: InChI=1S/C9H8N2O3.H2O/c1-5-2-3-8(14-5)6-4-7(9(12)13)11-10-6;/h2-4H,1H3,(H,10,11)(H,12,13);1H2
• InChIKey: PRLJUINDAJWRSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylic acid hydrate
• IUPAC传统名: 5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxylic acid hydrate
• 别名: 3-(5-Methyl-2-furyl)-1H-pyrazole-5-carboxylic acid hydrate

登记号

• MDL号: MFCD13193832
• PubChem SID: 162238516
• PubChem CID: 53398938

理论计算性质

• LogD (pH = 7.4): -2.2320185
• Log P: 1.1478975
• 摩尔折射率: 49.1839 cm^3
• 极化性: 19.091541 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.4815848
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8617677

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H10N2O4

详细说明

Sigma Aldrich - CBR00996

Analysis Note
may contain up to 1 eq water
Other Notes
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