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Difloxacin
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Name

Difloxacin

 EINECS N/A
CAS No. 98106-17-3 Density 1.409 g/cm3
PSA 65.78000 LogP 2.72180
Solubility N/A Melting Point 279-282 °C(Solv: chloroform (67-66-3); ethanol (64-17-5))
Formula C21H19F2N3O3 Boiling Point 595.5 °C at 760 mmHg
Molecular Weight 399.397 Flash Point 313.9 °C
Transport Information N/A Appearance whtie-cream to yellowish crystalline powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 98106-17-3 (Difloxacin) Hazard Symbols N/A
Synonyms

A 56619;Dicural;

Article Data 7

Difloxacin Synthetic route

109-01-3

1-methyl-piperazine

98105-79-4

7-Chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

98106-17-3

difloxacin

Conditions
ConditionsYield
In various solvent(s) at 110℃; for 24h;21.3 g
109-01-3

1-methyl-piperazine

98349-24-7

ethyl 2,4,5-trifluorobenzoylacetate

4637-24-5

N,N-dimethyl-formamide dimethyl acetal

371-40-4

4-fluoroaniline

98106-17-3

difloxacin

Conditions
ConditionsYield
Yield given. Multistep reaction;
109-01-3

1-methyl-piperazine

98105-79-4

7-Chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

A

98106-17-3

difloxacin

B

7-Chloro-1-(4-fluoro-phenyl)-6-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Conditions
ConditionsYield
In dimethylsulfoxide-d6 at 120 - 130℃;A 84 % Spectr.
B 16 % Spectr.
109-01-3

1-methyl-piperazine

C20H13BClF2NO7

A

98106-17-3

difloxacin

B

7-Chloro-1-(4-fluoro-phenyl)-6-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Conditions
ConditionsYield
With sodium hydroxide 1.) DMSO, 110 deg C, 2 h; 2.) reflux, 1 h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;
704-10-9

2,4-dichloro-5-fluoroacetophenone

98106-17-3

difloxacin

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 80 percent / NaH / 1.5 h / 80 °C
2: Ac2O / 2 h / 130 °C
3: CH2Cl2 / 0.5 h / Ambient temperature
4: NaH / 1,2-dimethoxy-ethane / 3 h / 80 °C
5: aq. NaOH / tetrahydrofuran / 1.5 h / 80 °C
6: 21.3 g / various solvent(s) / 24 h / 110 °C
View Scheme
86483-51-4

ethyl 2,4-dichloro-5-fluoro-benzoyl-acetate

98106-17-3

difloxacin

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: Ac2O / 2 h / 130 °C
2: CH2Cl2 / 0.5 h / Ambient temperature
3: NaH / 1,2-dimethoxy-ethane / 3 h / 80 °C
4: aq. NaOH / tetrahydrofuran / 1.5 h / 80 °C
5: 21.3 g / various solvent(s) / 24 h / 110 °C
View Scheme
98105-80-7

1-(4'-fluoro-phenyl)-6-fluoro-7-chloro-1,4-dihydro-4-oxo-quinoline-3-carboxylic acid ethyl ester

98106-17-3

difloxacin

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: aq. NaOH / tetrahydrofuran / 1.5 h / 80 °C
2: 21.3 g / various solvent(s) / 24 h / 110 °C
View Scheme
98105-65-8

ethyl 2,4-dichloro-5-fluoro-α-[[(4-fluorophenyl)amino]methylene]-β-oxobenzenepropanoate

98106-17-3

difloxacin

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: NaH / 1,2-dimethoxy-ethane / 3 h / 80 °C
2: aq. NaOH / tetrahydrofuran / 1.5 h / 80 °C
3: 21.3 g / various solvent(s) / 24 h / 110 °C
View Scheme
86483-52-5

2,4-dichloro-alpha(elhoxymethlene)-5-fluoro-beta-oxo-benzene propanoic acid ethyl ester

98106-17-3

difloxacin

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: CH2Cl2 / 0.5 h / Ambient temperature
2: NaH / 1,2-dimethoxy-ethane / 3 h / 80 °C
3: aq. NaOH / tetrahydrofuran / 1.5 h / 80 °C
4: 21.3 g / various solvent(s) / 24 h / 110 °C
View Scheme
109-01-3

1-methyl-piperazine

103994-99-6

6,7-difluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-quinoline-3-carboxylic acid

98106-17-3

difloxacin

Conditions
ConditionsYield
With triethylamine In acetonitrile Inert atmosphere; Reflux;

Difloxacin Specification

The CAS register number of Difloxacin is 98106-17-3. It also can be called as 3-quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo- and the IUPAC name about this chemical is 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid. The molecular formula about this chemical is C21H19F2N3O3 and the molecular weight is 399.39. It belongs to the following product categories, such as Chiral Reagents; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals and so on. This chemical is a fluoroquinolone antibacterial structurally related to norfloxacin, it can be used in veterinary medicine.

Physical properties about Difloxacin are: (1)ACD/LogP: 2.78; (2)ACD/LogD (pH 5.5): 1.09; (3)ACD/LogD (pH 7.4): 1.22; (4)ACD/BCF (pH 5.5): 1.57; (5)ACD/BCF (pH 7.4): 2.09; (6)ACD/KOC (pH 5.5): 15.96; (7)ACD/KOC (pH 7.4): 21.28; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 53.09 Å2; (12)Index of Refraction: 1.629; (13)Molar Refractivity: 100.74 cm3; (14)Molar Volume: 283.2 cm3; (15)Polarizability: 39.93x10-24cm3; (16)Surface Tension: 57.6 dyne/cm; (17)Enthalpy of Vaporization: 93.32 kJ/mol; (18)Boiling Point: 595.5 °C at 760 mmHg; (19)Vapour Pressure: 5.01E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)N\3c2cc(c(F)cc2C(=O)C(/C(=O)O)=C/3)N4CCN(C)CC4
(2)InChI: InChI=1/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)
(3)InChIKey: NOCJXYPHIIZEHN-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)
(5)Std. InChIKey: NOCJXYPHIIZEHN-UHFFFAOYSA-N

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