2,6-dimethyl 4-bromopyridine-2,6-dicarboxylate

• ChemBase ID: 287190
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: O=C(c1nc(C(=O)OC)cc(Br)c1)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc(n1)C(=O)OC
• InChI: InChI=1S/C9H8BrNO4/c1-14-8(12)6-3-5(10)4-7(11-6)9(13)15-2/h3-4H,1-2H3
• InChIKey: WYROXHCDUWIUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl 4-bromopyridine-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-dimethyl 4-bromopyridine-2,6-dicarboxylate
• Synonyms: Dimethyl 4-bromopyridine-2,6-dicarboxylate

Database IDs

• CAS Number: 162102-79-6
• MDL Number: MFCD09910266
• PubChem SID: 180672721
• PubChem CID: 11953411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9029794
• LogD (pH = 7.4): 1.9029806
• Log P: 1.9029806
• Molar Refractivity: 54.8305 cm^3
• Polarizability: 21.386715 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%