4-bromopyridine-2,5-dicarboxylic acid

• ChemBase ID: 801966
• Molecular Formular: C7H4BrNO4
• Molecular Mass: 246.01496
• Monoisotopic Mass: 244.93236961
• SMILES: n1c(cc(c(c1)C(=O)O)Br)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C7H4BrNO4/c8-4-1-5(7(12)13)9-2-3(4)6(10)11/h1-2H,(H,10,11)(H,12,13)
• InChIKey: PTSVLXDMJORZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridine-2,5-dicarboxylic acid
• IUPAC Traditional name: 4-bromopyridine-2,5-dicarboxylic acid
• Synonyms: 4-BROMOPYRIDINE-2,5-DICARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.1580484
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6548119
• LogD (pH = 7.4): -5.4685206
• Log P: 1.2253422
• Molar Refractivity: 45.6643 cm^3
• Polarizability: 17.38986 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%