3-bromo-6-acetamidopyridine-2-carboxylic acid

• ChemBase ID: 92795
• Molecular Formular: C8H7BrN2O3
• Molecular Mass: 259.05678
• Monoisotopic Mass: 257.96400409
• SMILES: n1c(c(ccc1NC(=O)C)Br)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C8H7BrN2O3/c1-4(12)10-6-3-2-5(9)7(11-6)8(13)14/h2-3H,1H3,(H,13,14)(H,10,11,12)
• InChIKey: VDJNVGKMWAUADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-acetamidopyridine-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-6-acetamidopyridine-2-carboxylic acid
• Synonyms: 6-Acetamido-3-bromopicolinic acid; 6-Acetamido-3-bromopyridine-2-carboxylic acid 96%; 3-bromo-6-acetamidopyridine-2-carboxylic acid

Database IDs

• CAS Number: 882430-69-5
• MDL Number: MFCD08235101
• PubChem SID: 162079493
• PubChem CID: 25306988

CALCULATED PROPERTIES

• Acid pKa: 3.4427195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.813702
• LogD (pH = 7.4): -2.0326116
• Log P: 1.3999271
• Molar Refractivity: 53.5846 cm^3
• Polarizability: 19.779331 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C; 196-198°C
• Hydrophobicity(logP): 1.139

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%