ethyl 1-methyl-2-oxo-1,2-dihydropyridine-4-carboxylate

• ChemBase ID: 277257
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(=O)cc(ccn1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C9H11NO3/c1-3-13-9(12)7-4-5-10(2)8(11)6-7/h4-6H,3H2,1-2H3
• InChIKey: INXGWUMBWHECGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-2-oxo-1,2-dihydropyridine-4-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-2-oxopyridine-4-carboxylate
• Synonyms: ethyl 1-methyl-2-oxo-1,2-dihydropyridine-4-carboxylate

Database IDs

• MDL Number: MFCD19686396
• PubChem SID: 164333167
• PubChem CID: 228288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.41162717
• LogD (pH = 7.4): 0.41162717
• Log P: 0.41162717
• Molar Refractivity: 48.4589 cm^3
• Polarizability: 18.106487 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.637

Product Information

• Purity: 95%