ethyl 4-ethoxypyridine-3-carboxylate

• ChemBase ID: 290892
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: O=C(OCC)c1cnccc1OCC
• Canonical SMILES: CCOC(=O)c1cnccc1OCC
• InChI: InChI=1S/C10H13NO3/c1-3-13-9-5-6-11-7-8(9)10(12)14-4-2/h5-7H,3-4H2,1-2H3
• InChIKey: YHRJPBLXWUJBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-ethoxypyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-ethoxypyridine-3-carboxylate
• Synonyms: Ethyl 4-ethoxynicotinate

Database IDs

• CAS Number: 33279-63-9
• PubChem SID: 180676423
• PubChem CID: 12326824

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.3138183
• Log P: 1.314995
• Molar Refractivity: 51.8868 cm^3
• Polarizability: 20.07366 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2320856

PROPERTIES

Product Information

• Purity: 95+%