1-[(4-bromophenyl)methyl]-1H-imidazol-2-amine hydrochloride

• ChemBase ID: 236732
• Molecular Formular: C10H11BrClN3
• Molecular Mass: 288.57144
• Monoisotopic Mass: 286.98248705
• SMILES: c1(n(ccn1)Cc1ccc(Br)cc1)N.Cl
• Canonical SMILES: Brc1ccc(cc1)Cn1ccnc1N.Cl
• InChI: InChI=1S/C10H10BrN3.ClH/c11-9-3-1-8(2-4-9)7-14-6-5-13-10(14)12;/h1-6H,7H2,(H2,12,13);1H
• InChIKey: OQYJOLMYPOWZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-1H-imidazol-2-amine hydrochloride
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]imidazol-2-amine hydrochloride
• Synonyms: 1-[(4-bromophenyl)methyl]-1H-imidazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD22369846
• PubChem SID: 164292642
• PubChem CID: 71755769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3539895
• LogD (pH = 7.4): 1.4347811
• Log P: 2.4270017
• Molar Refractivity: 60.3186 cm^3
• Polarizability: 22.414343 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 2.083

Product Information

• Purity: 95%