ethyl 2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

• ChemBase ID: 816192
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: N1C(=C(CCC1=O)C(=O)OCC)C
• Canonical SMILES: CC1=C(CCC(=O)N1)C(=O)OCC
• InChI: InChI=1S/C9H13NO3/c1-3-13-9(12)7-4-5-8(11)10-6(7)2/h3-5H2,1-2H3,(H,10,11)
• InChIKey: XGEZXMADLSVPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-6-oxo-4,5-dihydro-1H-pyridine-3-carboxylate
• Synonyms: ETHYL 1,4,5,6-TETRAHYDRO-2-METHYL-6-OXOPYRIDINE-3-CARBOXYLATE

Database IDs

• CAS Number: 4027-39-8

CALCULATED PROPERTIES

• Acid pKa: 12.889167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12036699
• LogD (pH = 7.4): 0.120365754
• Log P: 0.120367005
• Molar Refractivity: 48.288 cm^3
• Polarizability: 18.354876 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%