6-amino-3-bromopyridine-2-carboxylic acid

• ChemBase ID: 235479
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1(nc(N)ccc1Br)C(=O)O
• Canonical SMILES: Nc1ccc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C6H5BrN2O2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: JWSVCDGYFKKWAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-bromopyridine-2-carboxylic acid
• IUPAC Traditional name: 6-amino-3-bromopyridine-2-carboxylic acid
• Synonyms: 6-amino-3-bromopyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD10699642
• PubChem SID: 164291389
• PubChem CID: 46738813

CALCULATED PROPERTIES

• Acid pKa: 1.285053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45347548
• LogD (pH = 7.4): -1.718754
• Log P: -0.28736266
• Molar Refractivity: 43.422 cm^3
• Polarizability: 16.013308 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%