ethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-2-carboxylate

• ChemBase ID: 69018
• Molecular Formular: C14H12ClFN2O3
• Molecular Mass: 310.7080832
• Monoisotopic Mass: 310.05204815
• SMILES: n1(c(cc(=O)c2cc(c(nc12)Cl)F)C(=O)OCC)C1CC1
• Canonical SMILES: CCOC(=O)c1cc(=O)c2c(n1C1CC1)nc(c(c2)F)Cl
• InChI: InChI=1S/C14H12ClFN2O3/c1-2-21-14(20)10-6-11(19)8-5-9(16)12(15)17-13(8)18(10)7-3-4-7/h5-7H,2-4H2,1H3
• InChIKey: VTMQIAOSKAYHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-2-carboxylate
• IUPAC Traditional name: ethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-2-carboxylate
• Synonyms: Ethyl 1-cyclopropyl-7-chloro-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthylridine carboxylate

Database IDs

• CAS Number: 96568-07-9
• PubChem SID: 162034747
• PubChem CID: 44181852

CALCULATED PROPERTIES

• Acid pKa: 12.550216
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9587977
• LogD (pH = 7.4): 2.9587977
• Log P: 2.9587977
• Molar Refractivity: 77.5268 cm^3
• Polarizability: 28.07131 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%