5-{2-[4-methyl(2H4)phenyl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 173390
• Molecular Formular: C14H12N4
• Molecular Mass: 236.27188
• Monoisotopic Mass: 236.1061964
• SMILES: Cc1ccc(cc1)c1ccccc1c1[nH]nnn1
• Canonical SMILES: Cc1ccc(cc1)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C14H12N4/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14-15-17-18-16-14/h2-9H,1H3,(H,15,16,17,18)
• InChIKey: VWOJMXKARYCRCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-methyl(^2H₄)phenyl]phenyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{2-[4-methyl(^2H₄)phenyl]phenyl}-1H-1,2,3,4-tetrazole
• Synonyms: 5-(4'-Methyl[1,1'-biphenyl]-2-yl)-2H-tetrazole-d4; 2-(Tetrazol-5-yl)-4'-methyl-1,1'-biphenyl-d4; 5-[2-(4'-Methylbiphenyl)]tetrazole; L 158507-d4; 5-(4'-Methyl-2-biphenyl)tetrazole-d4

Database IDs

• PubChem SID: 164229300
• PubChem CID: 71481049

CALCULATED PROPERTIES

• Acid pKa: 4.2331924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2867064
• LogD (pH = 7.4): 1.8143461
• Log P: 3.4144526
• Molar Refractivity: 83.5976 cm^3
• Polarizability: 28.460136 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Formamide; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M294137

Labelled Valsartan (V095750) impurity.

REFERENCES

• Lukas, J., et al.: Science, 313, 662 (2007)
• Thai, H., et al.: J. Cardiovasc. Pharmacol., 50, 703 (2007)