4-(2-methoxyphenyl)-2-(pyrrolidin-2-yl)-1H-imidazole dihydrochloride

• ChemBase ID: 284575
• Molecular Formular: C14H19Cl2N3O
• Molecular Mass: 316.22616
• Monoisotopic Mass: 315.0905176
• SMILES: n1c(c[nH]c1C1NCCC1)c1c(OC)cccc1.Cl.Cl
• Canonical SMILES: COc1ccccc1c1c[nH]c(n1)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C14H17N3O.2ClH/c1-18-13-7-3-2-5-10(13)12-9-16-14(17-12)11-6-4-8-15-11;;/h2-3,5,7,9,11,15H,4,6,8H2,1H3,(H,16,17);2*1H
• InChIKey: OIRYMQYRCCNDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)-2-(pyrrolidin-2-yl)-1H-imidazole dihydrochloride
• IUPAC Traditional name: 4-(2-methoxyphenyl)-2-(pyrrolidin-2-yl)-1H-imidazole dihydrochloride
• Synonyms: 4-(2-methoxyphenyl)-2-(pyrrolidin-2-yl)-1H-imidazole dihydrochloride

Database IDs

• MDL Number: MFCD20502222
• PubChem SID: 180670106
• PubChem CID: 54596062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1166565
• LogD (pH = 7.4): 0.24774386
• Log P: 1.9794493
• Molar Refractivity: 70.1015 cm^3
• Polarizability: 28.80537 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.42863

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 1.323

Product Information

• Purity: 95%