6-bromo-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 242415
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(c(nc(cc1)Br)C)C(=O)O
• Canonical SMILES: Cc1nc(Br)ccc1C(=O)O
• InChI: InChI=1S/C7H6BrNO2/c1-4-5(7(10)11)2-3-6(8)9-4/h2-3H,1H3,(H,10,11)
• InChIKey: QAZCHXJCZPUESJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-methylpyridine-3-carboxylic acid
• Synonyms: 6-bromo-2-methylpyridine-3-carboxylic acid; 6-bromo-2-methylnicotinic acid

Database IDs

• CAS Number: 1060805-97-1
• MDL Number: MFCD13188658
• PubChem SID: 164298325
• PubChem CID: 71691567

CALCULATED PROPERTIES

• Acid pKa: 3.5428498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4346229
• LogD (pH = 7.4): -1.844316
• Log P: 1.5188011
• Molar Refractivity: 44.2138 cm^3
• Polarizability: 16.591076 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.904

Product Information

• Purity: 95%; 98%