2-[3-(bromomethyl)-5-(1-cyano-1-methylethyl)phenyl]-2-methylpropanenitrile

• ChemBase编号: 178274
• 分子式: C15H17BrN2
• 平均质量: 305.21288
• 单一同位素质量: 304.05751055
• SMILES: c1c(cc(cc1CBr)C(C)(C)C#N)C(C)(C)C#N
• Canonical SMILES: N#CC(c1cc(CBr)cc(c1)C(C#N)(C)C)(C)C
• InChI: InChI=1S/C15H17BrN2/c1-14(2,9-17)12-5-11(8-16)6-13(7-12)15(3,4)10-18/h5-7H,8H2,1-4H3
• InChIKey: IHXHGCDOJLOZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(bromomethyl)-5-(1-cyano-1-methylethyl)phenyl]-2-methylpropanenitrile
• IUPAC传统名: 2-[3-(bromomethyl)-5-(1-cyano-1-methylethyl)phenyl]-2-methylpropanenitrile
• 别名: 5-(Bromomethyl)-α1,α1,α3,α3-tetramethyl-1,3-benzenediacetonitrile; 3,5-Bis(1-cyano-1-methylethyl)benzyl Bromide; 3,5-Bis(2-cyanoprop-2-yl)benzyl Bromide; 2,2’-(5-Bromomethyl)-1,3-phenylene)-bis(methylpropionitrile); α,α,α',α'-Tetramethyl-5-bromomethyl-1,3-benzenediacetonitrile

登记号

• CAS号: 120511-84-4
• PubChem SID: 164234184
• PubChem CID: 11522359

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3353786
• LogD (pH = 7.4): 4.3353786
• Log P: 4.3353786
• 摩尔折射率: 77.6332 cm^3
• 极化性: 29.194216 Å^3
• 极化表面积: 47.58 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: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 93-95°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T291490

An impurity of Anastrozole (A637425) (impurity D).

参考文献

• Ge, Z., et al.: J. Med. Chem., 13, 146 (2003)