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

• ChemBase ID: 168345
• Molecular Formular: C26H29ClN6O2
• Molecular Mass: 493.00046
• Monoisotopic Mass: 492.20405188
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1C=O)Cl)CCCC)c1nnn(n1)C(OCC)C
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn(n1)C(OCC)C)C=O)Cl
• InChI: InChI=1S/C26H29ClN6O2/c1-4-6-11-24-28-25(27)23(17-34)32(24)16-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-33(30-26)18(3)35-5-2/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3
• InChIKey: SIUCBZKBNAMBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 165276-40-4
• PubChem SID: 162262477
• PubChem CID: 71316518

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.364624
• LogD (pH = 7.4): 6.366352
• Log P: 6.366374
• Molar Refractivity: 162.2776 cm^3
• Polarizability: 53.973774 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - E892015

Losartan derivative

REFERENCES

• Yoo, S., et al.: Bioorg. Med. Chem., 3, 289 (1995)