3,5-dibromopyridine-2-carboxylic acid

• ChemBase ID: 51387
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: c1(c(cc(cn1)Br)Br)C(=O)O
• Canonical SMILES: Brc1cnc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C6H3Br2NO2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,(H,10,11)
• InChIKey: BXFONYCBYSYAJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromopyridine-2-carboxylic acid
• IUPAC Traditional name: 3,5-dibromopyridine-2-carboxylic acid
• Synonyms: 3,5-Dibromopicolinic acid

Database IDs

• CAS Number: 61830-40-8
• MDL Number: MFCD06411110
• PubChem SID: 162056150
• PubChem CID: 12361242

CALCULATED PROPERTIES

• Acid pKa: 3.3528051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16446349
• LogD (pH = 7.4): -1.0870937
• Log P: 2.3365119
• Molar Refractivity: 46.0309 cm^3
• Polarizability: 18.01901 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%