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

• ChemBase ID: 66800
• Molecular Formular: C33H25BrN4
• Molecular Mass: 557.4824
• Monoisotopic Mass: 556.12625882
• SMILES: n1(nnnc1c1c(cccc1)c1ccc(cc1)CBr)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: BrCc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H25BrN4/c34-24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)32-35-36-37-38(32)33(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-23H,24H2
• InChIKey: ZTFVTXDWDFIQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(bromomethyl)phenyl]phenyl}-1-(triphenylmethyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{2-[4-(bromomethyl)phenyl]phenyl}-1-(triphenylmethyl)-1,2,3,4-tetrazole
• Synonyms: 4-Bromomethyl-2'-[N-triphenylmethyl-1H-tetrazol-5-yl]biphenyl; 4-[2'-(N-Triphenylmethyltetrazol-5-yl)phenyl]benzyl Bromide; 4'-Bromomethyl-2-(1-trityl-1H-tetrazol-5-yl)biphenyl; [2'-(1-Trityl-1H-tetrazol-5-yl)biphenyl-4-yl]methyl Bromide; 5-[4'-Bromomethyl-(1,1'-biphenyl)-2-yl]-1-triphenylmethyltetrazole; N-(Triphenylmethyl)-5-(4-bromomethylbiphenyl-2-yl)tetrazole; 5-(4'-(BroMoMethyl)-[1,1'-biphenyl]-2-yl)-1-trityl-1H-tetrazole

Database IDs

• CAS Number: 124750-51-2
• PubChem SID: 162032536
• PubChem CID: 10053461

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.9544
• LogD (pH = 7.4): 8.9544
• Log P: 8.9544
• Molar Refractivity: 181.673 cm^3
• Polarizability: 61.54309 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol (Sparingly)
• Apperance: Off-White Solid
• Melting Point: 152-155°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - B685310

An intermediate in the synthesis of Losartan and Valsartan.