5-(benzyloxy)-4-chloro-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 161772
• 分子式: C12H11ClN2OS
• 平均质量: 266.74654
• 单一同位素质量: 266.02806166
• SMILES: c1(nc(c(cn1)OCc1ccccc1)Cl)SC
• Canonical SMILES: CSc1ncc(c(n1)Cl)OCc1ccccc1
• InChI: InChI=1S/C12H11ClN2OS/c1-17-12-14-7-10(11(13)15-12)16-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
• InChIKey: ANWHZKXPRVNSEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzyloxy)-4-chloro-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-(benzyloxy)-4-chloro-2-(methylsulfanyl)pyrimidine
• 别名: 4-Chloro-2-(methylthio)-5-(phenylmethoxy)-pyrimidine; 5-(Benzyloxy)-4-chloro-2-(methylthio)-pyrimidine

登记号

• CAS号: 4973-78-8
• PubChem SID: 162255907
• PubChem CID: 71313886

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7477257
• LogD (pH = 7.4): 3.747762
• Log P: 3.7477622
• 摩尔折射率: 72.3691 cm^3
• 极化性: 27.52716 Å^3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; DMSO; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B286250

Intermediate in the preparation of Buspirone derivatives.