ethyl 6-bromopyridine-3-carboxylate

• ChemBase ID: 67363
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: C(=O)(c1ccc(nc1)Br)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nc1)Br
• InChI: InChI=1S/C8H8BrNO2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3-5H,2H2,1H3
• InChIKey: NTOOSJSHTQNLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromopyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-bromopyridine-3-carboxylate
• Synonyms: 6-Bromo-3-pyridinecarboxylic Acid Ethyl Ester; Ethyl 2-Bromo-5-pyridinecarboxylate; 6-Bromo Nicotinic Acid Ethyl Ester; Ethyl 6-bromonicotinate; 6-Bromonicotinic acid ethyl ester

Database IDs

• CAS Number: 132334-98-6
• MDL Number: MFCD11111853
• PubChem SID: 162033098
• PubChem CID: 14784668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0901325
• LogD (pH = 7.4): 2.090133
• Log P: 2.090133
• Molar Refractivity: 49.14 cm^3
• Polarizability: 18.677156 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - B686010

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)