ethyl 2-bromo-6-chloropyridine-3-carboxylate

• ChemBase ID: 292676
• Molecular Formular: C8H7BrClNO2
• Molecular Mass: 264.50368
• Monoisotopic Mass: 262.93486815
• SMILES: O=C(OCC)c1c(Br)nc(Cl)cc1
• Canonical SMILES: CCOC(=O)c1ccc(nc1Br)Cl
• InChI: InChI=1S/C8H7BrClNO2/c1-2-13-8(12)5-3-4-6(10)11-7(5)9/h3-4H,2H2,1H3
• InChIKey: POZDNYGYJGFXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-6-chloropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-bromo-6-chloropyridine-3-carboxylate
• Synonyms: Ethyl 2-bromo-6-chloronicotinate

Database IDs

• CAS Number: 1214377-13-5
• PubChem SID: 180678207
• PubChem CID: 46311450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9143548
• LogD (pH = 7.4): 2.9143548
• Log P: 2.9143548
• Molar Refractivity: 55.0061 cm^3
• Polarizability: 20.72973 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%