ethyl 4-hydroxy-7-methyl-2-oxo-1-propyl-1,2-dihydro-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 53352
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c1c(nc2c(c1)c(O)c(c(=O)n2CCC)C(=O)OCC)C
• Canonical SMILES: CCCn1c(=O)c(C(=O)OCC)c(c2c1nc(C)cc2)O
• InChI: InChI=1S/C15H18N2O4/c1-4-8-17-13-10(7-6-9(3)16-13)12(18)11(14(17)19)15(20)21-5-2/h6-7,18H,4-5,8H2,1-3H3
• InChIKey: GCAACIXXTYXEEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-7-methyl-2-oxo-1-propyl-1,2-dihydro-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-7-methyl-2-oxo-1-propyl-1,8-naphthyridine-3-carboxylate
• Synonyms: Ethyl 4-hydroxy-7-methyl-2-oxo-1-propyl-1,2-dihydro-1,8-naphthyridine-3-carboxylate

Database IDs

• CAS Number: 76336-00-0
• MDL Number: MFCD17011923
• PubChem SID: 162058115
• PubChem CID: 54729608

CALCULATED PROPERTIES

• Acid pKa: 5.202634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92788965
• LogD (pH = 7.4): -0.7043981
• Log P: 1.4184256
• Molar Refractivity: 77.9001 cm^3
• Polarizability: 29.488834 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%