4-amino-6-bromopyridine-3-carboxylic acid

• ChemBase ID: 814859
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: OC(=O)c1c(cc(nc1)Br)N
• Canonical SMILES: Nc1cc(Br)ncc1C(=O)O
• InChI: InChI=1S/C6H5BrN2O2/c7-5-1-4(8)3(2-9-5)6(10)11/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: MSSSZKVDPUMGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-bromopyridine-3-carboxylic acid
• IUPAC Traditional name: 4-amino-6-bromopyridine-3-carboxylic acid
• Synonyms: 4-amino-6-bromonicotinic acid

Database IDs

• CAS Number: 1060811-30-4

CALCULATED PROPERTIES

• Acid pKa: 2.7114112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.021060698
• LogD (pH = 7.4): -1.5671521
• Log P: 0.27446327
• Molar Refractivity: 44.3227 cm^3
• Polarizability: 16.04889 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%