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

• ChemBase ID: 163631
• Molecular Formular: C33H24N4O2
• Molecular Mass: 508.56926
• Monoisotopic Mass: 508.18992603
• SMILES: c1cc(c(cc1)c1ccc(cc1)C(=O)O)c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H24N4O2/c38-32(39)25-22-20-24(21-23-25)29-18-10-11-19-30(29)31-34-35-36-37(31)33(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-23H,(H,38,39)
• InChIKey: KMNBFNNIDHFOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}benzoic acid
• IUPAC Traditional name: 4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}benzoic acid
• Synonyms: 2’-(1-Triphenylmethyltetrazole-5-yl)-biphenyl-4-carboxylic Acid; 5-[4'-Carboxy-(1,1'-biphenyl)-2-yl]-1-triphenylmethyltetrazole

Database IDs

• CAS Number: 1215599-01-1
• PubChem SID: 162257766
• PubChem CID: 57370104

CALCULATED PROPERTIES

• Acid pKa: 4.035311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.3636327
• LogD (pH = 7.4): 4.700777
• Log P: 7.8392453
• Molar Refractivity: 176.0788 cm^3
• Polarizability: 59.549873 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Dimethylformamide
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C177810

Intermediate in the preparation of Losartan impurity J.