ethyl 5-bromopyridine-2-carboxylate

• ChemBase ID: 67516
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(ccc(cn1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cn1)Br
• InChI: InChI=1S/C8H8BrNO2/c1-2-12-8(11)7-4-3-6(9)5-10-7/h3-5H,2H2,1H3
• InChIKey: MVJPVDSRSXLJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromopyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromopyridine-2-carboxylate
• Synonyms: 5-Bromo-2-pyridinecarboxylic acid ethyl ester; ethyl 5-bromopyridine-2-carboxylate; Ethyl 5-bromopicolinate

Database IDs

• CAS Number: 77199-09-8
• MDL Number: MFCD00234415
• PubChem SID: 162033251
• PubChem CID: 12686158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.070458
• LogD (pH = 7.4): 2.0704613
• Log P: 2.0704613
• Molar Refractivity: 47.9258 cm^3
• Polarizability: 18.63465 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+%