2,5-dibromopyridine-4-carboxylic acid

• ChemBase ID: 21432
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: c1(cc(c(cn1)Br)C(=O)O)Br
• Canonical SMILES: Brc1ncc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C6H3Br2NO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2H,(H,10,11)
• InChIKey: CLIZDLYBXIPXCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromopyridine-4-carboxylic acid
• IUPAC Traditional name: 2,5-dibromopyridine-4-carboxylic acid
• Synonyms: 2,5-Dibromopyridine-4-carboxylic acid; 2,5-Dibromopyridine-4-carboxylic acid; 2,5-Dibromoisonicotinic acid

Database IDs

• CAS Number: 942473-59-8
• MDL Number: MFCD08741485
• PubChem SID: 160984739
• PubChem CID: 26343696

CALCULATED PROPERTIES

• Acid pKa: 3.4826362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14782037
• LogD (pH = 7.4): -1.2243155
• Log P: 2.1561835
• Molar Refractivity: 47.2451 cm^3
• Polarizability: 18.057846 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-175°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%