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

• ChemBase ID: 53351
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: c1c(nc2c(c1)c(O)c(c(=O)n2Cc1ccccc1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(O)c2ccc(nc2n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H18N2O4/c1-3-25-19(24)15-16(22)14-10-9-12(2)20-17(14)21(18(15)23)11-13-7-5-4-6-8-13/h4-10,22H,3,11H2,1-2H3
• InChIKey: GUJUFQXQKVJRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76336-03-3
• MDL Number: MFCD17011922
• PubChem SID: 162058114
• PubChem CID: 54729609

CALCULATED PROPERTIES

• Acid pKa: 5.2120495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7826728
• LogD (pH = 7.4): 0.15105478
• Log P: 2.2635684
• Molar Refractivity: 93.2401 cm^3
• Polarizability: 35.36719 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%