5-(4-bromophenyl)-1H-imidazol-2-amine

• ChemBase ID: 236710
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: [nH]1c(ncc1c1ccc(cc1)Br)N
• Canonical SMILES: Brc1ccc(cc1)c1cnc([nH]1)N
• InChI: InChI=1S/C9H8BrN3/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-5H,(H3,11,12,13)
• InChIKey: GSAJNSOGHXPZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1H-imidazol-2-amine
• IUPAC Traditional name: 4-(4-bromophenyl)-3H-imidazol-2-amine
• Synonyms: 5-(4-bromophenyl)-1H-imidazol-2-amine

Database IDs

• CAS Number: 60472-19-7
• MDL Number: MFCD07382660; MFCD03308789
• PubChem SID: 164292620
• PubChem CID: 13012255

CALCULATED PROPERTIES

• Acid pKa: 12.634923
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.97430134
• LogD (pH = 7.4): 1.1246812
• Log P: 2.046079
• Molar Refractivity: 55.823 cm^3
• Polarizability: 21.923325 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%