ethyl 3-bromopyridine-2-carboxylate

• ChemBase ID: 813928
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: O(C(=O)c1c(cccn1)Br)CC
• Canonical SMILES: CCOC(=O)c1ncccc1Br
• InChI: InChI=1S/C8H8BrNO2/c1-2-12-8(11)7-6(9)4-3-5-10-7/h3-5H,2H2,1H3
• InChIKey: FQVBRIVSBFQMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromopyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-bromopyridine-2-carboxylate
• Synonyms: ethyl 3-bromopicolinate

Database IDs

• CAS Number: 434319-41-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0704544
• LogD (pH = 7.4): 2.0704613
• Log P: 2.0704613
• Molar Refractivity: 47.9258 cm^3
• Polarizability: 18.63741 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%