2-ethylpyrimidine-5-carboxylic acid

• ChemBase编号: 143833
• 分子式: C7H8N2O2
• 平均质量: 152.15062
• 单一同位素质量: 152.05857751
• SMILES: CCc1ncc(cn1)C(=O)O
• Canonical SMILES: CCc1ncc(cn1)C(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-2-6-8-3-5(4-9-6)7(10)11/h3-4H,2H2,1H3,(H,10,11)
• InChIKey: KWYVXQIUKALVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethylpyrimidine-5-carboxylic acid
• IUPAC传统名: 2-ethylpyrimidine-5-carboxylic acid
• 别名: 2-Ethylpyrimidine-5-carboxylic acid; 2-ethylpyrimidine-5-carboxylic acid

登记号

• CAS号: 72790-16-0
• MDL号: MFCD09054863
• PubChem SID: 162238050
• PubChem CID: 19979063

理论计算性质

• Acid pKa: 3.8428364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88728887
• LogD (pH = 7.4): -2.497809
• Log P: 0.7757955
• 摩尔折射率: 39.2298 cm^3
• 极化性: 14.535277 Å^3
• 极化表面积: 63.08 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): C7H8N2O2

详细说明

Sigma Aldrich - CBR00401

Other Notes
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