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

• ChemBase ID: 807213
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: n1c(cc(cc1C)Br)C(=O)O
• Canonical SMILES: Brc1cc(C)nc(c1)C(=O)O
• InChI: InChI=1S/C7H6BrNO2/c1-4-2-5(8)3-6(9-4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: IQFWXNNNXVXOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-6-methylpyridine-2-carboxylic acid
• Synonyms: 4-BROMO-6-METHYLPYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 886372-47-0

CALCULATED PROPERTIES

• Acid pKa: 0.9234081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27067152
• LogD (pH = 7.4): -1.6018904
• Log P: 0.15736797
• Molar Refractivity: 42.9996 cm^3
• Polarizability: 16.544962 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%