5-(2-phenylphenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 162130
• Molecular Formular: C13H10N4
• Molecular Mass: 222.2453
• Monoisotopic Mass: 222.09054634
• SMILES: c1(ccccc1c1nnn[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)
• InChIKey: HLAYLOOJBAJIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylphenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-biphenyl-2-yl-1H-tetrazole
• Synonyms: 5-[1,1'-Biphenyl]-2-yl-1H-tetrazole; L 809022; 5-[1,1'-Biphenyl]-2-yl-2H-tetrazole

Database IDs

• CAS Number: 147330-32-3
• PubChem SID: 162256265
• PubChem CID: 15207492

CALCULATED PROPERTIES

• Acid pKa: 4.232619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7729198
• LogD (pH = 7.4): 1.3009095
• Log P: 2.9010313
• Molar Refractivity: 78.5564 cm^3
• Polarizability: 26.679134 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B398200

An Irbesartan impurity.

REFERENCES

• Huskey, S, et al.: Drug Metab. Dispos., 22, 651 (1994)
• Herr, R., et al.: Bioorg. Med. Chem., 10, 3379 (1994)
• Berellini, G., et al.: J. Med. Chem., 48, 4389 (1994)