2-[4-(4-fluorophenyl)-1H-imidazol-2-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 282618
• Molecular Formular: C11H14Cl2FN3
• Molecular Mass: 278.1533632
• Monoisotopic Mass: 277.05488104
• SMILES: n1c(c[nH]c1CCN)c1ccc(cc1)F.Cl.Cl
• Canonical SMILES: NCCc1[nH]cc(n1)c1ccc(cc1)F.Cl.Cl
• InChI: InChI=1S/C11H12FN3.2ClH/c12-9-3-1-8(2-4-9)10-7-14-11(15-10)5-6-13;;/h1-4,7H,5-6,13H2,(H,14,15);2*1H
• InChIKey: RBMNFZXXIHXMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)-1H-imidazol-2-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)-1H-imidazol-2-yl]ethanamine dihydrochloride
• Synonyms: 2-[4-(4-fluorophenyl)-1H-imidazol-2-yl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD14583823
• PubChem SID: 180668149
• PubChem CID: 54595443

CALCULATED PROPERTIES

• Acid pKa: 14.016519
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9427524
• LogD (pH = 7.4): -0.75035167
• Log P: 1.466501
• Molar Refractivity: 56.4932 cm^3
• Polarizability: 22.87023 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 1.294

Product Information

• Purity: 95%