1-(diphenylmethyl)azetidine-3-carbonitrile

• ChemBase编号: 38121
• 分子式: C17H16N2
• 平均质量: 248.32234
• 单一同位素质量: 248.13134852
• SMILES: C1N(CC1C#N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H16N2/c18-11-14-12-19(13-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17H,12-13H2
• InChIKey: IXMOEAHDRKNAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)azetidine-3-carbonitrile
• IUPAC传统名: 1-(diphenylmethyl)azetidine-3-carbonitrile
• 别名: 1-(Diphenylmethyl)azetidine-3-carbonitrile; 1-benzhydrylazetane-3-carbonitrile; 1-(Diphenylmethyl)-3-azetidinecarbonitrile; 3-Cyano-1-(diphenylmethyl)azetidine; 1-Benzhydryl-3-cyanoazetidine; 1-Benzhydrylazetidine-3-carbonitrile; 1-Benzhydryl-3-cyanoazetidine; 1-Benzhydrylazetane-3-carbonitrile

登记号

• CAS号: 36476-86-5
• MDL号: MFCD00158910
• PubChem SID: 161001428
• PubChem CID: 2779290

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9202483
• LogD (pH = 7.4): 3.246377
• Log P: 3.25262
• 摩尔折射率: 76.7347 cm^3
• 极化性: 29.817297 Å^3
• 极化表面积: 27.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 150-153°C; 152-153°C

安全信息

• 保存注意事项: IRRITANT; Toxic/Corrosive
• TSCA收录: false

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - B196500

A proline analog and proline formation inhibitor.

参考文献

• Sheers, M., et al.: Int. J. Parasitology, 12, 47 (1982)