methyl 5-ethoxypyridine-2-carboxylate

• ChemBase ID: 292443
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: O=C(OC)c1ncc(OCC)cc1
• Canonical SMILES: CCOc1ccc(nc1)C(=O)OC
• InChI: InChI=1S/C9H11NO3/c1-3-13-7-4-5-8(10-6-7)9(11)12-2/h4-6H,3H2,1-2H3
• InChIKey: XTKIKIRJBDIXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-ethoxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-ethoxypyridine-2-carboxylate
• Synonyms: Methyl 5-ethoxypicolinate

Database IDs

• CAS Number: 941306-58-7
• PubChem SID: 180677974
• PubChem CID: 68085440

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.143979
• LogD (pH = 7.4): 1.1440367
• Log P: 1.1440374
• Molar Refractivity: 46.7662 cm^3
• Polarizability: 18.248028 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%