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

• ChemBase ID: 243497
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(c(nc(cc1)C)Br)C(=O)O
• Canonical SMILES: Cc1ccc(c(n1)Br)C(=O)O
• InChI: InChI=1S/C7H6BrNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
• InChIKey: CVRDFTFGUOFEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060810-09-4
• MDL Number: MFCD13189307
• PubChem SID: 164299407
• PubChem CID: 53421336

CALCULATED PROPERTIES

• Acid pKa: 3.657264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32282218
• LogD (pH = 7.4): -1.8039824
• Log P: 1.5188011
• Molar Refractivity: 44.2138 cm^3
• Polarizability: 16.59325 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.554

Product Information

• Purity: 95%; 98%