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

• ChemBase ID: 815695
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: N1C(=C(CCC1=O)C(=O)OC)C
• Canonical SMILES: COC(=O)C1=C(C)NC(=O)CC1
• InChI: InChI=1S/C8H11NO3/c1-5-6(8(11)12-2)3-4-7(10)9-5/h3-4H2,1-2H3,(H,9,10)
• InChIKey: FZMNZXHPQFVFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-methyl-6-oxo-4,5-dihydro-1H-pyridine-3-carboxylate
• Synonyms: methyl 2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

Database IDs

• CAS Number: 181306-05-8

CALCULATED PROPERTIES

• Acid pKa: 12.889248
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23644097
• LogD (pH = 7.4): -0.2364422
• Log P: -0.23644096
• Molar Refractivity: 43.5394 cm^3
• Polarizability: 16.527674 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%