ethyl 4-hydroxy-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 45131
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(cn(c(=O)cc1O)C)C(=O)OCC
• Canonical SMILES: Cn1cc(C(=O)OCC)c(cc1=O)O
• InChI: InChI=1S/C9H11NO4/c1-3-14-9(13)6-5-10(2)8(12)4-7(6)11/h4-5,11H,3H2,1-2H3
• InChIKey: JWRGQTXEIAYASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate
• Synonyms: Ethyl 4-hydroxy-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate

Database IDs

• CAS Number: 853105-37-0
• MDL Number: MFCD09031522
• PubChem SID: 162049894
• PubChem CID: 54685351

CALCULATED PROPERTIES

• Acid pKa: 6.940717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0028454058
• LogD (pH = 7.4): -0.57576746
• Log P: 0.012613616
• Molar Refractivity: 50.3512 cm^3
• Polarizability: 18.7782 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%