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

• ChemBase ID: 162417
• Molecular Formular: C14H10N8
• Molecular Mass: 290.2828
• Monoisotopic Mass: 290.10284236
• SMILES: [nH]1nnc(n1)c1c(c2c(c3nn[nH]n3)cccc2)cccc1
• Canonical SMILES: c1ccc(c(c1)c1ccccc1c1n[nH]nn1)c1n[nH]nn1
• InChI: InChI=1S/C14H10N8/c1-3-7-11(13-15-19-20-16-13)9(5-1)10-6-2-4-8-12(10)14-17-21-22-18-14/h1-8H,(H,15,16,19,20)(H,17,18,21,22)
• InChIKey: GLVJAQAFZXQEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}-2H-1,2,3,4-tetrazole
• Synonyms: 2,2'-Bistetrazole-1,1'-bisphenyl (Losartan Impurity )

Database IDs

• CAS Number: 1159977-11-3
• PubChem SID: 162256552
• PubChem CID: 46780845

CALCULATED PROPERTIES

• Acid pKa: 7.089511
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.5831432
• LogD (pH = 7.4): 3.0070739
• Log P: 3.5939336
• Molar Refractivity: 105.9186 cm^3
• Polarizability: 31.949148 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B585370

Losartan impurity H.

REFERENCES

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