[4-(3-bromophenyl)-1H-imidazol-2-yl]methanamine

• ChemBase ID: 803415
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: C(N)c1[nH]cc(n1)c1cc(ccc1)Br
• Canonical SMILES: NCc1[nH]cc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C10H10BrN3/c11-8-3-1-2-7(4-8)9-6-13-10(5-12)14-9/h1-4,6H,5,12H2,(H,13,14)
• InChIKey: FRVKYUPLOZFRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-bromophenyl)-1H-imidazol-2-yl]methanamine
• IUPAC Traditional name: [4-(3-bromophenyl)-1H-imidazol-2-yl]methanamine
• Synonyms: 1-[4-(3-BROMOPHENYL)-1H-IMIDAZOL-2-YL]METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 12.90907
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6274536
• LogD (pH = 7.4): 1.0598328
• Log P: 1.855539
• Molar Refractivity: 59.2002 cm^3
• Polarizability: 24.135971 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%