4-(3-fluorophenyl)-2-(pyrrolidin-2-yl)-1H-imidazole dihydrochloride

• ChemBase ID: 277361
• Molecular Formular: C13H16Cl2FN3
• Molecular Mass: 304.1906432
• Monoisotopic Mass: 303.07053111
• SMILES: n1c([nH]cc1c1cc(F)ccc1)C1NCCC1.Cl.Cl
• Canonical SMILES: Fc1cccc(c1)c1c[nH]c(n1)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C13H14FN3.2ClH/c14-10-4-1-3-9(7-10)12-8-16-13(17-12)11-5-2-6-15-11;;/h1,3-4,7-8,11,15H,2,5-6H2,(H,16,17);2*1H
• InChIKey: YGYYOMWQYSHUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenyl)-2-(pyrrolidin-2-yl)-1H-imidazole dihydrochloride
• IUPAC Traditional name: 4-(3-fluorophenyl)-2-(pyrrolidin-2-yl)-1H-imidazole dihydrochloride
• Synonyms: 4-(3-fluorophenyl)-2-(pyrrolidin-2-yl)-1H-imidazole dihydrochloride

Database IDs

• MDL Number: MFCD19686427
• PubChem SID: 164333271
• PubChem CID: 54594621

CALCULATED PROPERTIES

• Acid pKa: 12.7606735
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.81964856
• LogD (pH = 7.4): 0.5375625
• Log P: 2.2798223
• Molar Refractivity: 63.8547 cm^3
• Polarizability: 25.905703 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 2.025

Product Information

• Purity: 95%