1-(4-chlorophenyl)(2H6)cyclobutane-1-carbonitrile

• ChemBase编号: 164543
• 分子式: C11H10ClN
• 平均质量: 191.6568
• 单一同位素质量: 191.05017701
• SMILES: c1(ccc(cc1)C1(CCC1)C#N)Cl
• Canonical SMILES: N#CC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2
• InChIKey: XQONXPWVIZZJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)(^2H₆)cyclobutane-1-carbonitrile
• IUPAC传统名: 1-(4-chlorophenyl)(^2H₆)cyclobutane-1-carbonitrile
• 别名: 1-(4-Chlorophenyl)cyclobutanecarbonitrile-d6; 1-(p-Chlorophenyl)cyclobutanecarbonitrile-d6; NSC 154613-d6; 1-(4-Chlorophenyl)cyclobutane-d6 Carbonitrile

登记号

• PubChem SID: 162258678
• PubChem CID: 46780994

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.352831
• LogD (pH = 7.4): 3.352831
• Log P: 3.352831
• 摩尔折射率: 53.024 cm^3
• 极化性: 20.503714 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - C379512

An intermediate in the preparation of labelled Sibutramine and respective metabolites

参考文献

• Radhakrishna, T., et al.: J. Pharm. Biomed. Anal., 22, 627 (2000)
• Taubmann, C., et al.: Macromol. Biosci., 5, 603 (2000)