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

• ChemBase ID: 179332
• Molecular Formular: C41H35ClN6O
• Molecular Mass: 663.2092
• Monoisotopic Mass: 662.25608745
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1C=O)Cl)CCCC)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C=O)Cl
• InChI: InChI=1S/C41H35ClN6O/c1-2-3-23-38-43-39(42)37(29-49)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/h4-22,24-27,29H,2-3,23,28H2,1H3
• InChIKey: YMCPYGMMJJBRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 120568-18-5
• PubChem SID: 164235242
• PubChem CID: 11657587

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 10.179075
• LogD (pH = 7.4): 10.180783
• Log P: 10.180805
• Molar Refractivity: 221.8839 cm^3
• Polarizability: 76.51483 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 70-74°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T888850

An intermediate in the synthesis of the EXP 3174, a metabolite of Losartan.