2,3-dibromopyridine-4-carboxylic acid

• ChemBase ID: 24243
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: c1(c(c(ccn1)C(=O)O)Br)Br
• Canonical SMILES: OC(=O)c1ccnc(c1Br)Br
• InChI: InChI=1S/C6H3Br2NO2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2H,(H,10,11)
• InChIKey: ICISUZSRQHUJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromopyridine-4-carboxylic acid
• IUPAC Traditional name: 2,3-dibromopyridine-4-carboxylic acid
• Synonyms: 2,3-Dibromoisonicotinic acid; 2,3-Dibromopyridine-4-carboxylic acid; 2,3-Dibromopyridine-4-carboxylic acid; 2,3-Dibromopyridine-4-carboxylic acid; 2,3-Dibromoisonicotinic acid; 2,3-二溴吡啶-4-羧酸

Database IDs

• CAS Number: 1020056-98-7
• MDL Number: MFCD09997708
• PubChem SID: 160987550
• PubChem CID: 26967070

CALCULATED PROPERTIES

• Acid pKa: 3.4820762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14728215
• LogD (pH = 7.4): -1.2244781
• Log P: 2.1561835
• Molar Refractivity: 47.2451 cm^3
• Polarizability: 18.062994 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%