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

• ChemBase ID: 276434
• Molecular Formular: C13H16Cl3N3
• Molecular Mass: 320.64524
• Monoisotopic Mass: 319.04098057
• SMILES: n1c([nH]cc1c1ccc(cc1)Cl)C1NCCC1.Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1c[nH]c(n1)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C13H14ClN3.2ClH/c14-10-5-3-9(4-6-10)12-8-16-13(17-12)11-2-1-7-15-11;;/h3-6,8,11,15H,1-2,7H2,(H,16,17);2*1H
• InChIKey: MPXXSGZZLTUNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382187
• PubChem SID: 164332344
• PubChem CID: 54594186

CALCULATED PROPERTIES

• Acid pKa: 12.871022
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.35925013
• LogD (pH = 7.4): 0.9958052
• Log P: 2.7411652
• Molar Refractivity: 68.4431 cm^3
• Polarizability: 28.128134 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.595

Product Information

• Purity: 95%