5-bromo-4-methylpyridine-2-carboxylic acid

• ChemBase ID: 69044
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(cc(c(cn1)Br)C)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(c(c1)C)Br
• InChI: InChI=1S/C7H6BrNO2/c1-4-2-6(7(10)11)9-3-5(4)8/h2-3H,1H3,(H,10,11)
• InChIKey: RMSVDYVOLGRLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-4-methylpyridine-2-carboxylic acid
• Synonyms: 5-Bromo-4-methylpicolinic acid; 5-Bromo-2-carboxy-4-methylpyridine; 5-Bromo-4-methylpyridine-2-carboxylic acid; 5-BROMO-4-METHYL-PYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 886365-02-2
• MDL Number: MFCD07375100
• PubChem SID: 162034773
• PubChem CID: 45790031

CALCULATED PROPERTIES

• Acid pKa: 0.950384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25137407
• LogD (pH = 7.4): -1.2120559
• Log P: 1.066312
• Molar Refractivity: 43.4493 cm^3
• Polarizability: 16.548418 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/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%