5-(benzyloxy)-2-(methylsulfanyl)pyrimidin-4-ol

• ChemBase编号: 161826
• 分子式: C12H12N2O2S
• 平均质量: 248.30088
• 单一同位素质量: 248.06194863
• SMILES: c1(nc(c(cn1)OCc1ccccc1)O)SC
• Canonical SMILES: CSc1ncc(c(n1)O)OCc1ccccc1
• InChI: InChI=1S/C12H12N2O2S/c1-17-12-13-7-10(11(15)14-12)16-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,14,15)
• InChIKey: RXBPYORYAKTOPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzyloxy)-2-(methylsulfanyl)pyrimidin-4-ol
• IUPAC传统名: 5-(benzyloxy)-2-(methylsulfanyl)pyrimidin-4-ol
• 别名: 2-(Methylthio)-5-(phenylmethoxy)-4-pyrimidinone; NSC 94996; 5-(Benzyloxy)-2-(methylthio)-4-pyrimidinol

登记号

• CAS号: 4874-30-0
• PubChem SID: 162255961
• PubChem CID: 261916

理论计算性质

• Acid pKa: 12.650049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2144086
• LogD (pH = 7.4): 3.2144299
• Log P: 3.2144327
• 摩尔折射率: 68.7974 cm^3
• 极化性: 26.17665 Å^3
• 极化表面积: 55.24 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: DMSO; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B286855

Intermediate in the preparation of Buspirone derivatives.