4-bromo-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 243983
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(c(cc(nc1)C)Br)C(=O)O
• Canonical SMILES: Cc1cc(Br)c(cn1)C(=O)O
• InChI: InChI=1S/C7H6BrNO2/c1-4-2-6(8)5(3-9-4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: FYWMYYUNSJWYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4-bromo-6-methylpyridine-3-carboxylic acid
• Synonyms: 4-bromo-6-methylpyridine-3-carboxylic acid; 4-bromo-6-methylnicotinic acid

Database IDs

• CAS Number: 1060805-96-0
• MDL Number: MFCD13188657
• PubChem SID: 164299893
• PubChem CID: 70674157

CALCULATED PROPERTIES

• Acid pKa: 1.8225719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49589062
• LogD (pH = 7.4): -1.9656982
• Log P: 0.24131456
• Molar Refractivity: 43.3716 cm^3
• Polarizability: 16.542297 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.554

Product Information

• Purity: 95%; 98%