ethyl 4-(2-methoxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate

• ChemBase ID: 172838
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: [nH]1c(nc(c1C(=O)OCC)C(C)(C)OC)CCC
• Canonical SMILES: CCOC(=O)c1[nH]c(nc1C(OC)(C)C)CCC
• InChI: InChI=1S/C13H22N2O3/c1-6-8-9-14-10(12(16)18-7-2)11(15-9)13(3,4)17-5/h6-8H2,1-5H3,(H,14,15)
• InChIKey: PNUAPKRLOISMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-methoxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-(2-methoxypropan-2-yl)-2-propyl-3H-imidazole-4-carboxylate
• Synonyms: Ethyl 4-(1-Methoxy-1-methylethyl)-2-propyl-1H-imidazole-5-carboxylate; 4-(1-Methoxy-1-methylethyl)-2-propyl-1H-imidazole-5-carboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 1092980-84-1
• PubChem SID: 164228748
• PubChem CID: 53439904

CALCULATED PROPERTIES

• Acid pKa: 8.067058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3431542
• LogD (pH = 7.4): 2.2884135
• Log P: 2.3620098
• Molar Refractivity: 69.5849 cm^3
• Polarizability: 26.93431 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M264210

An impurity of Olmesartan (O550000).