3-[2-chloro(2H4)ethyl]-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 164229
• 分子式: C11H15ClN2O
• 平均质量: 226.7026
• 单一同位素质量: 226.08729079
• SMILES: c1(=O)c(c(nc2n1CCCC2)C)CCCl
• Canonical SMILES: ClCCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C11H15ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-7H2,1H3
• InChIKey: CMWCQQUYLPYOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro(^2H₄)ethyl]-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[2-chloro(^2H₄)ethyl]-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-(2-Chloroethyl-d4)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; 3-(2-Chloroethyl-d4)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

登记号

• PubChem SID: 162258364
• PubChem CID: 71314722

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3462616
• LogD (pH = 7.4): 1.3462688
• Log P: 1.3462689
• 摩尔折射率: 61.4996 cm^3
• 极化性: 23.067104 Å^3
• 极化表面积: 32.67 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: Dichloromethane; Methanol
• 外观: White Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C366157

An intermediate in the synthesis of Risperidone.