2-(4-bromo-1H-imidazol-2-yl)ethan-1-amine

• ChemBase ID: 803464
• Molecular Formular: C5H8BrN3
• Molecular Mass: 190.04112
• Monoisotopic Mass: 188.99015927
• SMILES: C(Cc1[nH]cc(n1)Br)N
• Canonical SMILES: NCCc1nc(c[nH]1)Br
• InChI: InChI=1S/C5H8BrN3/c6-4-3-8-5(9-4)1-2-7/h3H,1-2,7H2,(H,8,9)
• InChIKey: TZLCYYSZCWZXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-imidazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-bromo-1H-imidazol-2-yl)ethanamine
• Synonyms: 2-(4-BROMO-1H-IMIDAZOL-2-YL)ETHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 12.204829
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.797326
• LogD (pH = 7.4): -1.931511
• Log P: 0.26499805
• Molar Refractivity: 39.9776 cm^3
• Polarizability: 15.234508 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%