(4-bromo-1H-imidazol-2-yl)methanamine

• ChemBase ID: 803452
• Molecular Formular: C4H6BrN3
• Molecular Mass: 176.01454
• Monoisotopic Mass: 174.97450921
• SMILES: C(N)c1[nH]cc(n1)Br
• Canonical SMILES: NCc1nc(c[nH]1)Br
• InChI: InChI=1S/C4H6BrN3/c5-3-2-7-4(1-6)8-3/h2H,1,6H2,(H,7,8)
• InChIKey: BCIUUUHYPFQFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-1H-imidazol-2-yl)methanamine
• IUPAC Traditional name: (4-bromo-1H-imidazol-2-yl)methanamine
• Synonyms: (4-BROMO-1H-IMIDAZOL-2-YL)METHANAMINE

Database IDs

• CAS Number: 944903-88-2

CALCULATED PROPERTIES

• Acid pKa: 11.162538
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4401598
• LogD (pH = 7.4): -0.7527451
• Log P: 0.027985321
• Molar Refractivity: 35.2782 cm^3
• Polarizability: 13.506742 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%