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

• ChemBase ID: 270570
• Molecular Formular: C13H17Cl2N3
• Molecular Mass: 286.20018
• Monoisotopic Mass: 285.07995292
• SMILES: n1c([nH]cc1c1ccccc1)C1NCCC1.Cl.Cl
• Canonical SMILES: C1CNC(C1)c1[nH]cc(n1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H15N3.2ClH/c1-2-5-10(6-3-1)12-9-15-13(16-12)11-7-4-8-14-11;;/h1-3,5-6,9,11,14H,4,7-8H2,(H,15,16);2*1H
• InChIKey: UKFKTWLJAOZZPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480426
• PubChem SID: 164326480
• PubChem CID: 50988275

CALCULATED PROPERTIES

• Acid pKa: 12.875035
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.96332246
• LogD (pH = 7.4): 0.39166662
• Log P: 2.1371205
• Molar Refractivity: 63.6383 cm^3
• Polarizability: 26.326508 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 1.861

Product Information

• Purity: 95%