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

• ChemBase ID: 815063
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: OC(=O)c1c(cc(nc1)Br)C
• Canonical SMILES: Cc1cc(Br)ncc1C(=O)O
• InChI: InChI=1S/C7H6BrNO2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: MOCUEPIHCCYSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060804-74-1

CALCULATED PROPERTIES

• Acid pKa: 3.5332668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0622422
• LogD (pH = 7.4): -1.4654343
• Log P: 1.9008523
• Molar Refractivity: 44.6635 cm^3
• Polarizability: 16.58961 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%