methyl 4,6-dioxo-1,4,5,6-tetrahydropyridine-3-carboxylate

• ChemBase ID: 289128
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: O=C(C1=CNC(=O)CC1=O)OC
• Canonical SMILES: COC(=O)C1=CNC(=O)CC1=O
• InChI: InChI=1S/C7H7NO4/c1-12-7(11)4-3-8-6(10)2-5(4)9/h3H,2H2,1H3,(H,8,10)
• InChIKey: PZIPBAFQWMJRFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-dioxo-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 4,6-dioxo-1,5-dihydropyridine-3-carboxylate
• Synonyms: Methyl 4,6-dioxo-1,4,5,6-tetrahydropyridine-3-carboxylate

Database IDs

• CAS Number: 88499-68-7
• PubChem SID: 180674659
• PubChem CID: 57345864

CALCULATED PROPERTIES

• Acid pKa: 7.2730308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47138754
• LogD (pH = 7.4): -0.8328867
• Log P: -0.46412933
• Molar Refractivity: 38.4653 cm^3
• Polarizability: 14.865048 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%