6-bromopyridine-3-carboxylic acid

• ChemBase ID: 14974
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1(cnc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C6H4BrNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)
• InChIKey: JDJBRMNTXORYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyridine-3-carboxylic acid
• IUPAC Traditional name: 6-bromopyridine-3-carboxylic acid
• Synonyms: 6-Bromonicotinic acid; 6-Bromopyridine-3-carboxylic acid; 2-Bromo-5-pyridinecarboxylic acid; 6-Bromopyridine-3-carboxylic acid; 6-Bromonicotinic acid; 6-Bromo-3-pyridinecarboxylic Acid; NSC 43545; 6-Bromo Nicotinic Acid; 6-bromopyridine-3-carboxylic acid; 6-Bromonicotinic acid; 6-溴烟酸; 6-溴吡啶-3-羧酸; 6-溴烟酸

Database IDs

• CAS Number: 6311-35-9
• MDL Number: MFCD01927100
• PubChem SID: 24883499; 160978281
• PubChem CID: 238932

CALCULATED PROPERTIES

• Acid pKa: 3.7170384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39509016
• LogD (pH = 7.4): -1.9111713
• Log P: 1.3874309
• Molar Refractivity: 39.6223 cm^3
• Polarizability: 14.871085 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-188 °C(lit.); 179-188°C; 197-200°C
• Hydrophobicity(logP): 1.671

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4BrNO2

DETAILS

Sigma Aldrich - 646989

Packaging
1, 10 g in glass bottle

Toronto Research Chemicals - B686000

A potential hypolipidemic agent; a nicotinic acid analog. Heterocyclic compounds affecting free fatty acid mobilization in vivo.

REFERENCES

• Carlson, L.A., et al.: Acta Pharma. Suecica, 9, 289 (1972)