2,4-dimethyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid

• ChemBase编号: 253268
• 分子式: C8H10N2O2S
• 平均质量: 198.2422
• 单一同位素质量: 198.04629857
• SMILES: c1(c(c(nc(n1)C)C)C(=O)O)SC
• Canonical SMILES: CSc1nc(C)nc(c1C(=O)O)C
• InChI: InChI=1S/C8H10N2O2S/c1-4-6(8(11)12)7(13-3)10-5(2)9-4/h1-3H3,(H,11,12)
• InChIKey: SGMMJXDBNPPTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
• IUPAC传统名: 2,4-dimethyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
• 别名: 2,4-dimethyl-6-(methylthio)pyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD09040412
• PubChem SID: 164309178
• PubChem CID: 16227726

理论计算性质

• Acid pKa: 3.7861118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2843486
• LogD (pH = 7.4): -1.7691383
• Log P: 1.2843897
• 摩尔折射率: 52.2668 cm^3
• 极化性: 19.357124 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: 223 - 225°C
• 疏水性(logP): 1.101

产品相关信息

• 纯度: 95%