ethyl 3,6-dibromopyridine-2-carboxylate

• ChemBase ID: 290915
• Molecular Formular: C8H7Br2NO2
• Molecular Mass: 308.95468
• Monoisotopic Mass: 306.88435247
• SMILES: O=C(OCC)c1nc(Br)ccc1Br
• Canonical SMILES: CCOC(=O)c1nc(Br)ccc1Br
• InChI: InChI=1S/C8H7Br2NO2/c1-2-13-8(12)7-5(9)3-4-6(10)11-7/h3-4H,2H2,1H3
• InChIKey: FIFJOCLGVVDZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,6-dibromopyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3,6-dibromopyridine-2-carboxylate
• Synonyms: Ethyl 3,6-dibromopicolinate

Database IDs

• CAS Number: 1214375-85-5
• PubChem SID: 180676446
• PubChem CID: 46311333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.044736
• LogD (pH = 7.4): 3.044736
• Log P: 3.044736
• Molar Refractivity: 56.3908 cm^3
• Polarizability: 21.796577 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%