4-[(4-cyanophenyl)(hydroxy)methyl]benzonitrile

• ChemBase编号: 162254
• 分子式: C15H10N2O
• 平均质量: 234.2527
• 单一同位素质量: 234.07931295
• SMILES: c1c(ccc(c1)C(c1ccc(cc1)C#N)O)C#N
• Canonical SMILES: OC(c1ccc(cc1)C#N)c1ccc(cc1)C#N
• InChI: InChI=1S/C15H10N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8,15,18H
• InChIKey: JNJWXPZHWUOYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyanophenyl)(hydroxy)methyl]benzonitrile
• IUPAC传统名: 4-[(4-cyanophenyl)(hydroxy)methyl]benzonitrile
• 别名: 4,4'-(Hydroxymethylene)bisbenzonitrile; Bis(p-cyanophenyl)methanol; CGP 44645; Bis(4-cyanophenyl)methanol; 4,4'-Dicyanobenzhydrol

登记号

• CAS号: 134521-16-7
• PubChem SID: 162256389
• PubChem CID: 10466550

理论计算性质

• Acid pKa: 13.606906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7023287
• LogD (pH = 7.4): 2.7023284
• Log P: 2.7023287
• 摩尔折射率: 68.5999 cm^3
• 极化性: 26.034908 Å^3
• 极化表面积: 67.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - B422850

A metabolite of Letrozole.

参考文献

• Koyama, E., et al.: Ther. Drug Monit., 15, 224 (1993)
• Pfister, C., et al.: J. Pharm. Sci., 83, 520 (1993)
• Vander H.Y., et al.: J. Pharm. Biomed. Anal., 24, 723 (1993)
• Cohen, M., et al.: Clin. Cancer Res., 8, 665 (1993)