methyl 4-({2-[(4,4,4-2H3)butyl]-5-[1-hydroxy-3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propyl]-1H-imidazol-1-yl}methyl)benzoate

• ChemBase ID: 170470
• Molecular Formular: C25H30N2O5S
• Molecular Mass: 470.5811
• Monoisotopic Mass: 470.18754307
• SMILES: c1nc(n(c1C(C(C(=O)OC)Cc1sccc1)O)Cc1ccc(cc1)C(=O)OC)CCCC
• Canonical SMILES: CCCCc1ncc(n1Cc1ccc(cc1)C(=O)OC)C(C(C(=O)OC)Cc1cccs1)O
• InChI: InChI=1S/C25H30N2O5S/c1-4-5-8-22-26-15-21(23(28)20(25(30)32-3)14-19-7-6-13-33-19)27(22)16-17-9-11-18(12-10-17)24(29)31-2/h6-7,9-13,15,20,23,28H,4-5,8,14,16H2,1-3H3
• InChIKey: AQANBEBDMXTOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({2-[(4,4,4-^2H₃)butyl]-5-[1-hydroxy-3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propyl]-1H-imidazol-1-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({2-[(4,4,4-^2H₃)butyl]-5-[1-hydroxy-3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propyl]imidazol-1-yl}methyl)benzoate
• Synonyms: 2-Butyl-β-hydroxy-1-[[4-(methoxycarbonyl)phenyl]methyl]-α-(2-thienylmethyl)-1H-imidazole-5-propanoic Acid Methyl Ester; 1-Hydroxy-1,2-dihydro Eprosartan-d3 Dimethyl Ester

Database IDs

• CAS Number: 1189431-71-7
• PubChem SID: 164226380
• PubChem CID: 46781786

CALCULATED PROPERTIES

• Acid pKa: 13.507441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7916808
• LogD (pH = 7.4): 4.5634766
• Log P: 4.6266885
• Molar Refractivity: 127.0481 cm^3
• Polarizability: 49.06732 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown Liquid

DETAILS

Toronto Research Chemicals - H941302

Intermediate for the synthesis of Eprosartan-d3.