2-phenyl-2-[(2H4)pyridin-2-yl]acetonitrile

• ChemBase编号: 176644
• 分子式: C13H10N2
• 平均质量: 194.2319
• 单一同位素质量: 194.08439833
• SMILES: c1cnc(cc1)C(c1ccccc1)C#N
• Canonical SMILES: N#CC(c1ccccn1)c1ccccc1
• InChI: InChI=1S/C13H10N2/c14-10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H
• InChIKey: CAXNYFPECZCGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-2-[(^2H₄)pyridin-2-yl]acetonitrile
• IUPAC传统名: 2-phenyl-2-[(^2H₄)pyridin-2-yl]acetonitrile
• 别名: α-Phenyl-2-pyridineacetonitrile-d4; 2-Pyridylphenylacetonitrile-d4; NSC 16276-d4; Phenyl(pyridin-2-yl)acetonitrile-d4; α-Phenyl-α-(2-pyridyl)acetonitrile-d4

登记号

• PubChem SID: 164232554
• PubChem CID: 46782746

理论计算性质

• Acid pKa: 11.523758
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.507541
• LogD (pH = 7.4): 2.5137937
• Log P: 2.513911
• 摩尔折射率: 58.4855 cm^3
• 极化性: 22.587627 Å^3
• 极化表面积: 36.68 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: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - P336652

A labelled form of the major metabolite of Antigastrin, α-Phenyl-α-(2-pyridyl)thioacetamide (SC 15396) and other thioamides.

参考文献

• Gibson, M., et al.: J. Pharmacy Pharmacol., 21(Suppl.), 195 (1969)