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

• ChemBase ID: 798834
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: OC(=O)c1c(ccnc1C)Br
• Canonical SMILES: OC(=O)c1c(Br)ccnc1C
• InChI: InChI=1S/C7H6BrNO2/c1-4-6(7(10)11)5(8)2-3-9-4/h2-3H,1H3,(H,10,11)
• InChIKey: OGYWFIXRYKZWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4-bromo-2-methylpyridine-3-carboxylic acid
• Synonyms: 4-bromo-2-methylnicotinic acid

Database IDs

• CAS Number: 1060805-98-2

CALCULATED PROPERTIES

• Acid pKa: 1.7388052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6304419
• LogD (pH = 7.4): -2.0145319
• Log P: 0.039392456
• Molar Refractivity: 43.3716 cm^3
• Polarizability: 16.54303 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%