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

• ChemBase ID: 178313
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: C(c1ccc(cc1)c1ccccc1c1nnn[nH]1)O
• Canonical SMILES: OCc1ccc(cc1)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C14H12N4O/c19-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14-15-17-18-16-14/h1-8,19H,9H2,(H,15,16,17,18)
• InChIKey: ZRQJTHPAIULYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methanol
• IUPAC Traditional name: {4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methanol
• Synonyms: 2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-methanol; 2'-[(1H-Tetrazol-5-yl)biphenyl-4-yl]methanol

Database IDs

• CAS Number: 160514-13-6
• PubChem SID: 164234223
• PubChem CID: 11507097

CALCULATED PROPERTIES

• Acid pKa: 4.2325926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0055534
• LogD (pH = 7.4): 0.533559
• Log P: 2.1336815
• Molar Refractivity: 85.3723 cm^3
• Polarizability: 29.090755 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T308500

Losartan (L470500) impurity.

REFERENCES

• Huskey, S., et al.: Drug Metab. Dispos., 22, 651 (1994)
• Herr, R., et al.: Bioorg. Med. Chem., 10, 3379 (1994)