{2-butyl-5-chloro-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-imidazol-4-yl}methanol

• ChemBase ID: 179331
• Molecular Formular: C41H37ClN6O
• Molecular Mass: 665.22508
• Monoisotopic Mass: 664.27173751
• SMILES: C(c1ccc(cc1)c1ccccc1c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)n1c(nc(c1Cl)CO)CCCC
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)Cl)CO
• InChI: InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-37(29-49)39(42)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-45-46-48(40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3
• InChIKey: WIGGBIJRCMFJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-butyl-5-chloro-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-imidazol-4-yl}methanol
• IUPAC Traditional name: {2-butyl-5-chloro-1-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]imidazol-4-yl}methanol
• Synonyms: 2-Butyl-5-chloro-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-4-methanol; N-Trityl Losartan Isomer

Database IDs

• CAS Number: 133727-10-3
• PubChem SID: 164235241
• PubChem CID: 22373554

CALCULATED PROPERTIES

• Acid pKa: 13.998655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 9.245878
• LogD (pH = 7.4): 9.355648
• Log P: 9.357257
• Molar Refractivity: 220.6559 cm^3
• Polarizability: 77.02189 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethy Acetate; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 155-159°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T888835

Intermediate in the preparation of Losartan impurities

REFERENCES

• Srimurugan, S., et al.: Chem. Pharm. Bull., 56, 383 (2008)