{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 ID: 162129
• Molecular Formular: C28H20N8O2
• Molecular Mass: 500.5108
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: {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 Traditional name: {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
• Synonyms: [1,1'-Biphenyl]-2'-tetrazolo-4-carboxylic acid, [1,1'-biphenyl]-2'-tetrazolo-4-ylmethyl ester (Losartan Impurity)

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 7.0970697
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 7.0215926
• LogD (pH = 7.4): 6.4524283
• Log P: 7.032198
• Molar Refractivity: 167.6927 cm^3
• Polarizability: 56.93992 Å^3
• Polar Surface Area: 135.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 212-214°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B398000

Losartan impurity J.

REFERENCES

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