methyl 3,6-dibromopyridine-2-carboxylate

• ChemBase ID: 290840
• Molecular Formular: C7H5Br2NO2
• Molecular Mass: 294.9281
• Monoisotopic Mass: 292.86870241
• SMILES: O=C(OC)c1nc(Br)ccc1Br
• Canonical SMILES: COC(=O)c1nc(Br)ccc1Br
• InChI: InChI=1S/C7H5Br2NO2/c1-12-7(11)6-4(8)2-3-5(9)10-6/h2-3H,1H3
• InChIKey: JJCLRVOXIRHZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,6-dibromopyridine-2-carboxylate
• IUPAC Traditional name: methyl 3,6-dibromopyridine-2-carboxylate
• Synonyms: Methyl 3,6-dibromopicolinate

Database IDs

• CAS Number: 495416-04-1
• PubChem SID: 180676371
• PubChem CID: 17983135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.687928
• LogD (pH = 7.4): 2.687928
• Log P: 2.687928
• Molar Refractivity: 51.6422 cm^3
• Polarizability: 20.0287 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%