6-bromo-4-methylpyridine-2-carboxylic acid

• ChemBase ID: 815062
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: OC(=O)c1cc(cc(n1)Br)C
• Canonical SMILES: Cc1cc(Br)nc(c1)C(=O)O
• InChI: InChI=1S/C7H6BrNO2/c1-4-2-5(7(10)11)9-6(8)3-4/h2-3H,1H3,(H,10,11)
• InChIKey: YONKQCUWHWALON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-methylpyridine-2-carboxylic acid
• Synonyms: 6-bromo-4-methylpicolinic acid

Database IDs

• CAS Number: 1060804-72-9

CALCULATED PROPERTIES

• Acid pKa: 3.64378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38729823
• LogD (pH = 7.4): -1.0575824
• Log P: 2.2867026
• Molar Refractivity: 44.2915 cm^3
• Polarizability: 16.594296 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%