1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-1,4-dihydroquinolin-4-one

• ChemBase ID: 165504
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: c12c(c(=O)ccn1C1CC1)cc(c(c2)N1CCN(CC1)CC)F
• Canonical SMILES: CCN1CCN(CC1)c1cc2n(ccc(=O)c2cc1F)C1CC1
• InChI: InChI=1S/C18H22FN3O/c1-2-20-7-9-21(10-8-20)17-12-16-14(11-15(17)19)18(23)5-6-22(16)13-3-4-13/h5-6,11-13H,2-4,7-10H2,1H3
• InChIKey: MHZWALDGPXSPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one
• Synonyms: 1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-4(1H)-quinolinone; Decarboxy Enrofloxacin

Database IDs

• CAS Number: 131775-99-0
• PubChem SID: 162259637
• PubChem CID: 56658042

CALCULATED PROPERTIES

• Acid pKa: 16.960028
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5505788
• LogD (pH = 7.4): 2.6385925
• Log P: 2.7061002
• Molar Refractivity: 91.9084 cm^3
• Polarizability: 33.511036 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 157-158°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D220700

Enrofloxacin (E557800) impurity.

REFERENCES

• Brown, S., et al.: J. Vet. Pharmacol. Ther., 19, 1 (1996)
• Vitha, M., et al.: J. Phys. Chem., 100, 18823 (1996)
• Torniainen, K., et al.: Pharm. Biomed. Anal., 15, 887 (1996)