2-amino-6-bromopyridine-4-carboxylic acid

• ChemBase ID: 814858
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: OC(=O)c1cc(nc(c1)Br)N
• Canonical SMILES: Nc1nc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C6H5BrN2O2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: KAYIMZWPSQTZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-bromopyridine-4-carboxylic acid
• IUPAC Traditional name: 2-amino-6-bromopyridine-4-carboxylic acid
• Synonyms: 2-amino-6-bromoisonicotinic acid

Database IDs

• CAS Number: 1060911-29-1

CALCULATED PROPERTIES

• Acid pKa: 4.325979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.04765696
• LogD (pH = 7.4): -1.7912261
• Log P: 1.1529626
• Molar Refractivity: 44.6362 cm^3
• Polarizability: 16.051897 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%