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

• ChemBase编号: 161825
• 分子式: C12H12N2OS
• 平均质量: 232.30148
• 单一同位素质量: 232.06703401
• SMILES: c1(ncc(cn1)OCc1ccccc1)SC
• Canonical SMILES: CSc1ncc(cn1)OCc1ccccc1
• InChI: InChI=1S/C12H12N2OS/c1-16-12-13-7-11(8-14-12)15-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
• InChIKey: GKVYIODQKHPFHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 4874-32-2
• PubChem SID: 162255960
• PubChem CID: 19389780

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9235163
• LogD (pH = 7.4): 2.92354
• Log P: 2.9235404
• 摩尔折射率: 66.503 cm^3
• 极化性: 25.564756 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: Light Brown Solid

详细说明

Toronto Research Chemicals - B286845

Intermediate in the preparation of Buspirone derivatives.