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

• ChemBase ID: 53349
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c1c(nc2c(c1)c(O)c(c(=O)n2C(C)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(O)c2ccc(nc2n(c1=O)C(C)C)C
• InChI: InChI=1S/C15H18N2O4/c1-5-21-15(20)11-12(18)10-7-6-9(4)16-13(10)17(8(2)3)14(11)19/h6-8,18H,5H2,1-4H3
• InChIKey: BKYCVWGJUUJTHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011920
• PubChem SID: 162058112
• PubChem CID: 54731406

CALCULATED PROPERTIES

• Acid pKa: 5.1940365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8169003
• LogD (pH = 7.4): -0.8166681
• Log P: 1.3124782
• Molar Refractivity: 77.7949 cm^3
• Polarizability: 29.488754 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%