(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-imidazole-5-carboxylate

• ChemBase ID: 179340
• Molecular Formular: C48H44N6O6
• Molecular Mass: 800.89956
• Monoisotopic Mass: 800.33223316
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(c(nc1CCC)C(O)(C)C)C(=O)OCc1oc(=O)oc1C)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1oc(=O)oc1C)C(O)(C)C
• InChI: InChI=1S/C48H44N6O6/c1-5-17-41-49-43(47(3,4)57)42(45(55)58-31-40-32(2)59-46(56)60-40)53(41)30-33-26-28-34(29-27-33)38-24-15-16-25-39(38)44-50-51-52-54(44)48(35-18-9-6-10-19-35,36-20-11-7-12-21-36)37-22-13-8-14-23-37/h6-16,18-29,57H,5,17,30-31H2,1-4H3
• InChIKey: IJOPLMOXIPGJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-imidazole-5-carboxylate
• IUPAC Traditional name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]imidazole-4-carboxylate
• Synonyms: 4-(1-Hydroxy-1-methylethyl)-2-propyl-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic Acid (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl Ester; Trityl Olmesartan Medoxomil

Database IDs

• CAS Number: 144690-92-6
• PubChem SID: 164235250
• PubChem CID: 19036162

CALCULATED PROPERTIES

• Acid pKa: 13.716032
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 10.11195
• LogD (pH = 7.4): 10.122891
• Log P: 10.123034
• Molar Refractivity: 253.7246 cm^3
• Polarizability: 89.182175 Å^3
• Polar Surface Area: 143.48 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methaniol
• Apperance: White Solid
• Melting Point: 104-106°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T889420

Olmesartan medoxomil intermediate.

REFERENCES

• Birkenhager, W., et al.: J. Hypertens, 17, 873 (1999)
• Whittaker, A., et al.: Br. J. Cardiol., 12, 125 (1999)