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

• ChemBase ID: 53354
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1c(nc2c(c1)c(O)c(c(=O)n2CCC(C)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(O)c2ccc(nc2n(c1=O)CCC(C)C)C
• InChI: InChI=1S/C17H22N2O4/c1-5-23-17(22)13-14(20)12-7-6-11(4)18-15(12)19(16(13)21)9-8-10(2)3/h6-7,10,20H,5,8-9H2,1-4H3
• InChIKey: MPBGZTIOXORXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011925
• PubChem SID: 162058117
• PubChem CID: 54731412

CALCULATED PROPERTIES

• Acid pKa: 5.311157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7327363
• LogD (pH = 7.4): 0.11959089
• Log P: 2.1500132
• Molar Refractivity: 87.0497 cm^3
• Polarizability: 33.15623 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%