5-bromo-2-acetamidopyridine-4-carboxylic acid

• ChemBase ID: 90012
• Molecular Formular: C8H7BrN2O3
• Molecular Mass: 259.05678
• Monoisotopic Mass: 257.96400409
• SMILES: n1c(cc(c(c1)Br)C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ncc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C8H7BrN2O3/c1-4(12)11-7-2-5(8(13)14)6(9)3-10-7/h2-3H,1H3,(H,13,14)(H,10,11,12)
• InChIKey: CLUSCTBEWDBHAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-acetamidopyridine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-acetamidopyridine-4-carboxylic acid
• Synonyms: 2-ACETAMIDO-5-BROMOISONICOTINIC ACID; 2-Acetamido-5-bromopyridine-4-carboxylic acid; 2-Acetamido-5-bromoisonicotinic acid 96%

Database IDs

• CAS Number: 871269-03-3
• MDL Number: MFCD07363802
• PubChem SID: 162076867
• PubChem CID: 7210831

CALCULATED PROPERTIES

• Acid pKa: 3.482943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99450415
• LogD (pH = 7.4): -2.366494
• Log P: 1.0140768
• Molar Refractivity: 53.9566 cm^3
• Polarizability: 19.774136 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-262°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%