2-{3-[1-cyano-1-(2H3)methyl(2H3)ethyl]-5-methylphenyl}-2-(2H3)methyl(2H3)propanenitrile

• ChemBase编号: 178464
• 分子式: C15H18N2
• 平均质量: 226.31682
• 单一同位素质量: 226.14699859
• SMILES: c1(cc(cc(c1)C(C)(C)C#N)C(C)(C)C#N)C
• Canonical SMILES: N#CC(c1cc(C)cc(c1)C(C#N)(C)C)(C)C
• InChI: InChI=1S/C15H18N2/c1-11-6-12(14(2,3)9-16)8-13(7-11)15(4,5)10-17/h6-8H,1-5H3
• InChIKey: SJECEXNMZXMXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-cyano-1-(^2H₃)methyl(^2H₃)ethyl]-5-methylphenyl}-2-(^2H₃)methyl(^2H₃)propanenitrile
• IUPAC传统名: 2-{3-[1-cyano-1-(^2H₃)methyl(^2H₃)ethyl]-5-methylphenyl}-2-(^2H₃)methyl(^2H₃)propanenitrile
• 别名: α1,α1,α3,α3,5-Pentamethyl-1,3-benzenediacetonitrile-d12; 2,2'-(5-Methyl-1,3-phenylene)di(2-methylpropionitrile)-d12; 2-[3-(Cyanodimethylmethyl)-5-methylphenyl]-2-methylpropionitrile-d12; 3,5-Bis(2-cyano-2-methylethyl)toluene-d12; 3,5-Bis(2-cyanoprop-2-yl)toluene-d12; α,α,α',α'-Tetramethyl-5-methyl-1,3-benzenediacetonitrile-d12

登记号

• PubChem SID: 164234374
• PubChem CID: 45040507

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0760627
• LogD (pH = 7.4): 4.0760627
• Log P: 4.0760627
• 摩尔折射率: 69.824 cm^3
• 极化性: 26.514677 Å^3
• 极化表面积: 47.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 125-127°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T303617

A labelled intermediate in the synthesis of Anastrozole, an aromatase inhibitor. Used as an antineoplastic.

参考文献

• Jackson, T., et al.: Org. Biomolec. Chem., 5, 3368 (2007)