2,5-dibromopyridine-3-carboxylic acid

• ChemBase ID: 68707
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: C(=O)(c1cc(cnc1Br)Br)O
• Canonical SMILES: Brc1cnc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C6H3Br2NO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H,10,11)
• InChIKey: BRPWRSWAXHWEPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29312-99-0
• MDL Number: MFCD06254512
• PubChem SID: 162034437
• PubChem CID: 4738389

CALCULATED PROPERTIES

• Acid pKa: 3.6015315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2622976
• LogD (pH = 7.4): -1.1863229
• Log P: 2.1561835
• Molar Refractivity: 47.2451 cm^3
• Polarizability: 18.058031 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: 95+%