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

• ChemBase ID: 172410
• Molecular Formular: C41H37ClN6O
• Molecular Mass: 665.22508
• Monoisotopic Mass: 664.27173751
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1COC(c1ccccc1)(c1ccccc1)c1ccccc1)Cl)CCCC)c1nnn[nH]1
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)COC(c1ccccc1)(c1ccccc1)c1ccccc1)Cl
• InChI: InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(48(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-46-47-45-40)29-49-41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27H,2-3,23,28-29H2,1H3,(H,44,45,46,47)
• InChIKey: RIUQREUAFRCKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-({2-butyl-4-chloro-5-[(triphenylmethoxy)methyl]-1H-imidazol-1-yl}methyl)phenyl]phenyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{2-[4-({2-butyl-4-chloro-5-[(triphenylmethoxy)methyl]imidazol-1-yl}methyl)phenyl]phenyl}-1H-1,2,3,4-tetrazole
• Synonyms: 5-[4'-[[2-Butyl-4-chloro-5-[(triphenylmethoxy)methyl]-1H-imidazol-1-yl]methyl][1,1'-biphenyl]-2-yl]-2H-tetrazole; Losartan Impurity D; O-Trityl Losartan; Losartan Trityl Ether

Database IDs

• CAS Number: 1006062-28-7
• PubChem SID: 164228320
• PubChem CID: 22149726

CALCULATED PROPERTIES

• Acid pKa: 4.288473
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 9.088806
• LogD (pH = 7.4): 8.620247
• Log P: 9.758816
• Molar Refractivity: 211.651 cm^3
• Polarizability: 77.22549 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Pale Yellow Solid
• Melting Point: 136-139°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - L470530

Losartan Impurity D.

REFERENCES

• Duncia, J.V., et al.: J. Med. Chem., 33, 1312 (1990)