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

• ChemBase ID: 53353
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c1c(nc2c(c1)c(O)c(c(=O)n2CC=C)C(=O)OCC)C
• Canonical SMILES: C=CCn1c(=O)c(C(=O)OCC)c(c2c1nc(C)cc2)O
• InChI: InChI=1S/C15H16N2O4/c1-4-8-17-13-10(7-6-9(3)16-13)12(18)11(14(17)19)15(20)21-5-2/h4,6-7,18H,1,5,8H2,2-3H3
• InChIKey: CMZZZWGLBZFQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69407-71-2
• MDL Number: MFCD17011924
• PubChem SID: 162058116
• PubChem CID: 54696182

CALCULATED PROPERTIES

• Acid pKa: 5.160353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7511374
• LogD (pH = 7.4): -0.886128
• Log P: 1.2703451
• Molar Refractivity: 77.7902 cm^3
• Polarizability: 29.241718 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%