6-methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid hydrochloride

• ChemBase编号: 237071
• 分子式: C7H9ClN2O3S
• 平均质量: 236.67596
• 单一同位素质量: 236.00224084
• SMILES: n1c(c(c([nH]c1=O)C)C(=O)O)SC.Cl
• Canonical SMILES: CSc1nc(=O)[nH]c(c1C(=O)O)C.Cl
• InChI: InChI=1S/C7H8N2O3S.ClH/c1-3-4(6(10)11)5(13-2)9-7(12)8-3;/h1-2H3,(H,10,11)(H,8,9,12);1H
• InChIKey: WDJLDFNNGJYMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid hydrochloride
• IUPAC传统名: 4-methyl-6-(methylsulfanyl)-2-oxo-3H-pyrimidine-5-carboxylic acid hydrochloride
• 别名: 6-methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid hydrochloride

登记号

• MDL号: MFCD22369883
• PubChem SID: 164292981
• PubChem CID: 71755853

理论计算性质

• Acid pKa: 3.1708453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1028705
• LogD (pH = 7.4): -3.2727015
• Log P: 0.20204917
• 摩尔折射率: 48.9624 cm^3
• 极化性: 18.315794 Å^3
• 极化表面积: 78.76 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: 231 - 233°C
• 疏水性(logP): -1.209

产品相关信息

• 纯度: 95%