3-bromo-5-methylpyridine-2-carboxylic acid

• ChemBase ID: 90473
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: n1cc(cc(c1C(=O)O)Br)C
• Canonical SMILES: Cc1cnc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C7H6BrNO2/c1-4-2-5(8)6(7(10)11)9-3-4/h2-3H,1H3,(H,10,11)
• InChIKey: BAFGEDISONEYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-5-methylpyridine-2-carboxylic acid
• Synonyms: 3-Bromo-5-methylpicolinic acid; 3-Bromo-2-carboxy-5-methylpyridine; 3-Bromo-5-methylpyridine-2-carboxylic acid; 3-Bromo-5-methylpicolinic acid

Database IDs

• CAS Number: 1211515-68-2
• MDL Number: MFCD17214206
• PubChem SID: 162077278
• PubChem CID: 53395582

CALCULATED PROPERTIES

• Acid pKa: 0.67327887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.062830605
• LogD (pH = 7.4): -1.2901775
• Log P: 1.0376476
• Molar Refractivity: 43.4493 cm^3
• Polarizability: 16.55141 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%; 97%