ethyl 4-hydroxy-7-methyl-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydro-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 53355
• Molecular Formular: C15H14N2O4
• Molecular Mass: 286.28266
• Monoisotopic Mass: 286.09535694
• SMILES: c1c(nc2c(c1)c(O)c(c(=O)n2CC#C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(O)c2ccc(nc2n(c1=O)CC#C)C
• InChI: InChI=1S/C15H14N2O4/c1-4-8-17-13-10(7-6-9(3)16-13)12(18)11(14(17)19)15(20)21-5-2/h1,6-7,18H,5,8H2,2-3H3
• InChIKey: GKIRTYSXPDPKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-7-methyl-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydro-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-7-methyl-2-oxo-1-(prop-2-yn-1-yl)-1,8-naphthyridine-3-carboxylate
• Synonyms: Ethyl 4-hydroxy-7-methyl-2-oxo-1-(prop-2-ynyl)-1,2-dihydro-1,8-naphthyridine-3-carboxylate

Database IDs

• CAS Number: 1253791-04-6
• MDL Number: MFCD17011926
• PubChem SID: 162058118
• PubChem CID: 54731408

CALCULATED PROPERTIES

• Acid pKa: 5.00224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1309617
• LogD (pH = 7.4): -1.5105348
• Log P: 0.76717824
• Molar Refractivity: 76.2077 cm^3
• Polarizability: 28.40342 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%