ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 53334
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: c1cnc2c(c1)c(O)c(c(=O)n2CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(O)c2cccnc2n(c1=O)CCC(C)C
• InChI: InChI=1S/C16H20N2O4/c1-4-22-16(21)12-13(19)11-6-5-8-17-14(11)18(15(12)20)9-7-10(2)3/h5-6,8,10,19H,4,7,9H2,1-3H3
• InChIKey: FQBGHCGZOAYBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridine-3-carboxylate
• Synonyms: Ethyl 4-hydroxy-1-isopentyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate

Database IDs

• CAS Number: 850814-34-5
• MDL Number: MFCD17011905
• PubChem SID: 162058097
• PubChem CID: 54727830

CALCULATED PROPERTIES

• Acid pKa: 4.9706535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3735795
• LogD (pH = 7.4): -0.27069536
• Log P: 2.0186431
• Molar Refractivity: 82.4582 cm^3
• Polarizability: 31.396101 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%