5-{2-[4-methyl(2H4)phenyl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 173390
• 分子式: C14H12N4
• 平均质量: 236.27188
• 单一同位素质量: 236.1061964
• SMILES: Cc1ccc(cc1)c1ccccc1c1[nH]nnn1
• Canonical SMILES: Cc1ccc(cc1)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C14H12N4/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14-15-17-18-16-14/h2-9H,1H3,(H,15,16,17,18)
• InChIKey: VWOJMXKARYCRCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-methyl(^2H₄)phenyl]phenyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{2-[4-methyl(^2H₄)phenyl]phenyl}-1H-1,2,3,4-tetrazole
• 别名: 5-(4'-Methyl[1,1'-biphenyl]-2-yl)-2H-tetrazole-d4; 2-(Tetrazol-5-yl)-4'-methyl-1,1'-biphenyl-d4; 5-[2-(4'-Methylbiphenyl)]tetrazole; L 158507-d4; 5-(4'-Methyl-2-biphenyl)tetrazole-d4

登记号

• PubChem SID: 164229300
• PubChem CID: 71481049

理论计算性质

• Acid pKa: 4.2331924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2867064
• LogD (pH = 7.4): 1.8143461
• Log P: 3.4144526
• 摩尔折射率: 83.5976 cm^3
• 极化性: 28.460136 Å^3
• 极化表面积: 54.46 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: Chloroform; Dichloromethane; Dimethyl Formamide; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - M294137

Labelled Valsartan (V095750) impurity.

参考文献

• Lukas, J., et al.: Science, 313, 662 (2007)
• Thai, H., et al.: J. Cardiovasc. Pharmacol., 50, 703 (2007)