2-bromo-4-methylpyridine-3-carboxylic acid

• ChemBase ID: 53874
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(c(nccc1C)Br)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)ccnc1Br
• InChI: InChI=1S/C7H6BrNO2/c1-4-2-3-9-6(8)5(4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: XRYGHOZBHDBJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-bromo-4-methylpyridine-3-carboxylic acid
• Synonyms: 2-Bromo-4-methyl-nicotinic acid; 2-bromo-4-methylnicotinic acid

Database IDs

• CAS Number: 65996-07-8
• MDL Number: MFCD13189139
• PubChem SID: 162058637
• PubChem CID: 19066062

CALCULATED PROPERTIES

• Acid pKa: 3.4385448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15466255
• LogD (pH = 7.4): -1.49334
• Log P: 1.9008523
• Molar Refractivity: 44.6635 cm^3
• Polarizability: 16.592505 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%