5-bromo-4-methylpyridine-3-carboxylic acid

• ChemBase ID: 113976
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(c(c(Br)cnc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1C)Br
• InChI: InChI=1S/C7H6BrNO2/c1-4-5(7(10)11)2-9-3-6(4)8/h2-3H,1H3,(H,10,11)
• InChIKey: RLENEIYXKWSGEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-4-methylpyridine-3-carboxylic acid
• Synonyms: 5-Bromo-4-methylnicotinic acid; 3-Pyridinecarboxylic acid, 5-bromo-4-methyl-

Database IDs

• CAS Number: 677702-58-8
• MDL Number: MFCD07439973
• PubChem SID: 162098946
• PubChem CID: 7060675

CALCULATED PROPERTIES

• Acid pKa: 1.8132433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13942082
• LogD (pH = 7.4): -1.6115246
• Log P: 0.8798817
• Molar Refractivity: 43.8213 cm^3
• Polarizability: 16.543964 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.441

Product Information

• Purity: 95+%; 97%; 98%