4-(aminomethyl)benzonitrile

• ChemBase编号: 32919
• 分子式: C8H8N2
• 平均质量: 132.16252
• 单一同位素质量: 132.06874827
• SMILES: c1(ccc(cc1)CN)C#N
• Canonical SMILES: NCc1ccc(cc1)C#N
• InChI: InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2
• InChIKey: LFIWXXXFJFOECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(aminomethyl)benzonitrile
• IUPAC传统名: 4-(aminomethyl)benzonitrile
• 别名: 4-(Aminomethyl)-benzonitrile; 4-Cyanobenzylamine; 4-Cyanobenzylamine; 4-(Aminomethyl)benzonitrile 98%; 4-(Aminomethyl)benzonitrile; α-Amino-p-tolunitrile; p-Cyanobenzylamine; p-Cyanophenylmethylamine; 4-(aminomethyl)benzonitrile

登记号

• CAS号: 10406-25-4
• MDL号: MFCD00025578
• PubChem SID: 160996226
• PubChem CID: 82608

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.0230615
• LogD (pH = 7.4): -1.013218
• Log P: 0.95511043
• 摩尔折射率: 40.253 cm^3
• 极化性: 15.538655 Å^3
• 极化表面积: 49.81 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: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Oil
• 熔点: 19-20°C
• 沸点: 160°C/16mm
• 疏水性(logP): 0.527

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold; IRRITANT-HARMFUL
• TSCA收录: false

产品相关信息

• 纯度: 95%; 98%

详细说明

Toronto Research Chemicals - C962285

Intermediate in the preparation of Ximelagatran.

参考文献

• Smits, R., et al.: J. Med. Chem., 51, 7855 (2008)
• Sander, K., et al.: Bioorg. Med. Chem., 17, 7186 (2008)
• Selness, S., et al.: Bioorg. Med. Chem. Lett., 19, 5851 (2008)