2-bromo-1H-imidazole-5-carboxylic acid

• ChemBase ID: 803086
• Molecular Formular: C4H3BrN2O2
• Molecular Mass: 190.98282
• Monoisotopic Mass: 189.93778935
• SMILES: [nH]1c(ncc1C(=O)O)Br
• Canonical SMILES: OC(=O)c1cnc([nH]1)Br
• InChI: InChI=1S/C4H3BrN2O2/c5-4-6-1-2(7-4)3(8)9/h1H,(H,6,7)(H,8,9)
• InChIKey: RGRYZNDATMPIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 2-bromo-3H-imidazole-4-carboxylic acid
• Synonyms: 2-BROMO-1H-IMIDAZOLE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7157676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.506423
• LogD (pH = 7.4): -2.6615145
• Log P: 0.12519464
• Molar Refractivity: 33.7713 cm^3
• Polarizability: 12.831674 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%