4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde

• ChemBase编号: 167091
• 分子式: C6H4Cl2N2OS
• 平均质量: 223.07976
• 单一同位素质量: 221.94213912
• SMILES: c1(nc(nc(c1C=O)Cl)SC)Cl
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)C=O
• InChI: InChI=1S/C6H4Cl2N2OS/c1-12-6-9-4(7)3(2-11)5(8)10-6/h2H,1H3
• InChIKey: MRHGOAKYYORQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
• IUPAC传统名: 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
• 别名: 2-(Methylthio)-4,6-dichloropyrimidine-5-carboxaldehyde; 4,6-Dichloro-2-(methylthio)-5-pyrimidinecarboxaldehyde; 4,6-Dichloro-2-methylsulfanylpyrimidine-5-carboxaldehyde; 4,6-Dichloro-2-(methylthio)-5-formylpyrimidine; 4,6-Dichloro-2-(methylthio)pyrimidine-5-carbaldehyde; 4,6-DICHLORO-2-METHYLSULFANYL-PYRIMIDINE-5-CARBALDEHYDE

登记号

• CAS号: 33097-11-9
• PubChem SID: 162261224
• PubChem CID: 4614004

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7176847
• LogD (pH = 7.4): 2.7176847
• Log P: 2.7176847
• 摩尔折射率: 53.7434 cm^3
• 极化性: 19.417217 Å^3
• 极化表面积: 42.85 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

• 溶解度: Chloroform; Ether; Ethyl Acetate
• 外观: Pale Yellow Solid
• 熔点: 82-84°C

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 95+%; 98%