ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 45129
• Molecular Formular: C18H15ClN2O4
• Molecular Mass: 358.7757
• Monoisotopic Mass: 358.07203465
• SMILES: n1(c(=O)c(c(c2c1ncc(c2)Cl)O)C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)c1c(O)c2cc(Cl)cnc2n(c1=O)Cc1ccccc1
• InChI: InChI=1S/C18H15ClN2O4/c1-2-25-18(24)14-15(22)13-8-12(19)9-20-16(13)21(17(14)23)10-11-6-4-3-5-7-11/h3-9,22H,2,10H2,1H3
• InChIKey: JMLOKZZQNYIHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
• Synonyms: Ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxo-1,2-dihydro[1,8]naphthyridine-3-carboxylate

Database IDs

• MDL Number: MFCD00946902
• PubChem SID: 162049892
• PubChem CID: 54692180

CALCULATED PROPERTIES

• Acid pKa: 4.305729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5247675
• LogD (pH = 7.4): 0.09484683
• Log P: 2.7362428
• Molar Refractivity: 93.4534 cm^3
• Polarizability: 35.52524 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%