1-[(2-fluorophenyl)methyl]-1H-imidazol-2-amine hydrochloride

• ChemBase ID: 268114
• Molecular Formular: C10H11ClFN3
• Molecular Mass: 227.6658432
• Monoisotopic Mass: 227.06255327
• SMILES: n1(c(ncc1)N)Cc1c(F)cccc1.Cl
• Canonical SMILES: Fc1ccccc1Cn1ccnc1N.Cl
• InChI: InChI=1S/C10H10FN3.ClH/c11-9-4-2-1-3-8(9)7-14-6-5-13-10(14)12;/h1-6H,7H2,(H2,12,13);1H
• InChIKey: UINPEBATCZIUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-1H-imidazol-2-amine hydrochloride
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]imidazol-2-amine hydrochloride
• Synonyms: 1-[(2-fluorophenyl)methyl]-1H-imidazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD16547724
• PubChem SID: 164324024
• PubChem CID: 47003224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72794104
• LogD (pH = 7.4): 0.8088722
• Log P: 1.800951
• Molar Refractivity: 52.9122 cm^3
• Polarizability: 19.307224 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.363

Product Information

• Purity: 95%