1-(cyanomethyl)cyclohexane-1-carbonitrile

• ChemBase编号: 169532
• 分子式: C9H12N2
• 平均质量: 148.20498
• 单一同位素质量: 148.10004839
• SMILES: C1CCCC(C1)(CC#N)C#N
• Canonical SMILES: N#CC1(CCCCC1)CC#N
• InChI: InChI=1S/C9H12N2/c10-7-6-9(8-11)4-2-1-3-5-9/h1-6H2
• InChIKey: CYMZDPHCBAWUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyanomethyl)cyclohexane-1-carbonitrile
• IUPAC传统名: 1-(cyanomethyl)cyclohexane-1-carbonitrile
• 别名: 1-Cyanocyclohexaneacetonitrile; 1-Cyanomethyl-1-cyclohexanenitrile; Gabapentin Related Bis-nitrile

登记号

• CAS号: 4172-99-0
• PubChem SID: 162263664
• PubChem CID: 10920666

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6863954
• LogD (pH = 7.4): 1.6863954
• Log P: 1.6863954
• 摩尔折射率: 42.5719 cm^3
• 极化性: 16.261257 Å^3
• 极化表面积: 47.58 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: Chloroform; Ethyl Acetate
• 外观: Off-White to Pale Brown Solid
• 熔点: 82-84°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - G117280

An intermediate in the synthesis of Gabapentin.

参考文献

• Sit, S., et al.: J. Med. Chem., 33, 2982 (1990)
• O'Brien, P., et al.: J. Med. Chem., 37, 1810 (1990)
• Bryans, J., et al.: Med. Res. Rev., 19, 149 (1990)