5-bromopyridine-2,3-dicarboxylic acid

• ChemBase ID: 58518
• Molecular Formular: C7H4BrNO4
• Molecular Mass: 246.01496
• Monoisotopic Mass: 244.93236961
• SMILES: c1(cnc(c(c1)C(=O)O)C(=O)O)Br
• Canonical SMILES: OC(=O)c1cc(Br)cnc1C(=O)O
• InChI: InChI=1S/C7H4BrNO4/c8-3-1-4(6(10)11)5(7(12)13)9-2-3/h1-2H,(H,10,11)(H,12,13)
• InChIKey: WDDREAGLVSBXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-2,3-dicarboxylic acid
• IUPAC Traditional name: 5-bromopyridine-2,3-dicarboxylic acid
• Synonyms: 5-Bromopyridine-2,3-dicarboxylic acid

Database IDs

• CAS Number: 98555-51-2
• MDL Number: MFCD07364745
• PubChem SID: 162063281
• PubChem CID: 15481066

CALCULATED PROPERTIES

• Acid pKa: 3.1422348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8163774
• LogD (pH = 7.4): -4.654116
• Log P: 1.2253422
• Molar Refractivity: 45.6643 cm^3
• Polarizability: 17.392904 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%