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

• ChemBase ID: 276668
• Molecular Formular: C13H15Cl2N3
• Molecular Mass: 284.1843
• Monoisotopic Mass: 283.06430286
• SMILES: n1c(c[nH]c1C1NCCC1)c1c(Cl)cccc1.Cl
• Canonical SMILES: Clc1ccccc1c1c[nH]c(n1)C1CCCN1.Cl
• InChI: InChI=1S/C13H14ClN3.ClH/c14-10-5-2-1-4-9(10)12-8-16-13(17-12)11-6-3-7-15-11;/h1-2,4-5,8,11,15H,3,6-7H2,(H,16,17);1H
• InChIKey: PMVGFVRNOWDDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382264
• PubChem SID: 164332578
• PubChem CID: 54594293

CALCULATED PROPERTIES

• Acid pKa: 12.501231
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.35581475
• LogD (pH = 7.4): 1.0068104
• Log P: 2.7411652
• Molar Refractivity: 68.4431 cm^3
• Polarizability: 28.141943 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%