methyl 5-bromo-2-ethoxypyridine-3-carboxylate

• ChemBase ID: 84578
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: n1c(c(cc(c1)Br)C(=O)OC)OCC
• Canonical SMILES: CCOc1ncc(cc1C(=O)OC)Br
• InChI: InChI=1S/C9H10BrNO3/c1-3-14-8-7(9(12)13-2)4-6(10)5-11-8/h4-5H,3H2,1-2H3
• InChIKey: DRYKICBAPXKRKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-ethoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-ethoxypyridine-3-carboxylate
• Synonyms: Methyl 5-bromo-2-ethoxynicotinate

Database IDs

• MDL Number: MFCD09842613
• PubChem SID: 162071694
• PubChem CID: 23532925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3213968
• LogD (pH = 7.4): 2.3213973
• Log P: 2.3213973
• Molar Refractivity: 55.0745 cm^3
• Polarizability: 21.199963 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store under Argon