{4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl 4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]benzoate

• ChemBase编号: 162129
• 分子式: C28H20N8O2
• 平均质量: 500.5108
• 单一同位素质量: 500.17092192
• SMILES: c1(c(cccc1)c1ccc(cc1)C(=O)OCc1ccc(cc1)c1c(cccc1)c1nn[nH]n1)c1nn[nH]n1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1c1n[nH]nn1)OCc1ccc(cc1)c1ccccc1c1n[nH]nn1
• InChI: InChI=1S/C28H20N8O2/c37-28(21-15-13-20(14-16-21)23-6-2-4-8-25(23)27-31-35-36-32-27)38-17-18-9-11-19(12-10-18)22-5-1-3-7-24(22)26-29-33-34-30-26/h1-16H,17H2,(H,29,30,33,34)(H,31,32,35,36)
• InChIKey: ZROZQVSCQJAXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl 4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]benzoate
• IUPAC传统名: {4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl 4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]benzoate
• 别名: [1,1'-Biphenyl]-2'-tetrazolo-4-carboxylic acid, [1,1'-biphenyl]-2'-tetrazolo-4-ylmethyl ester (Losartan Impurity)

登记号

• CAS号: 1159977-10-2
• PubChem SID: 162256264
• PubChem CID: 46780817

理论计算性质

• Acid pKa: 7.0970697
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 7.0215926
• LogD (pH = 7.4): 6.4524283
• Log P: 7.032198
• 摩尔折射率: 167.6927 cm^3
• 极化性: 56.93992 Å^3
• 极化表面积: 135.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 212-214°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B398000

Losartan impurity J.

参考文献

• Duncia, J.V., et al.: J. Med. Chem., 33, 1312 (1990)