4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylic acid

• ChemBase编号: 41128
• 分子式: C7H8N2O2S
• 平均质量: 184.21562
• 单一同位素质量: 184.03064851
• SMILES: c1(c(nc(nc1)SC)C)C(=O)O
• Canonical SMILES: CSc1ncc(c(n1)C)C(=O)O
• InChI: InChI=1S/C7H8N2O2S/c1-4-5(6(10)11)3-8-7(9-4)12-2/h3H,1-2H3,(H,10,11)
• InChIKey: AOPKZVQATOWLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
• 别名: 4-Methyl-2-(methylsulphanyl)pyrimidine-5-carboxylic acid; 5-Carboxy-4-methyl-2-(methylthio)pyrimidine; 5-Carboxy-4-methyl-2-(methylsulphanyl)pyrimidine; 4-Methyl-2-(methylthio)pyrimidine-5-carboxylic acid; 4-Methyl-2-(methylsulfanyl)-5-pyrimidinecarboxylic acid

登记号

• CAS号: 98276-75-6
• MDL号: MFCD02187391
• PubChem SID: 162045891
• PubChem CID: 3613356

理论计算性质

• Acid pKa: 3.662945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6980925
• LogD (pH = 7.4): -2.177896
• Log P: 1.1456918
• 摩尔折射率: 47.2749 cm^3
• 极化性: 17.614292 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

理化性质

• 熔点: 169 - 171 °C; 169-171°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%