CAS No.98106-17-3,Difloxacin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	98106-17-3
Name:	Difloxacin
Article Data:	7

Formula:	C₂₁H₁₉F₂N₃O₃
Molecular Weight:	399.397
Synonyms:	A 56619;Dicural;
Density:	1.409 g/cm³
Melting Point:	279-282 °C(Solv: chloroform (67-66-3); ethanol (64-17-5))
Boiling Point:	595.5 °C at 760 mmHg
Flash Point:	313.9 °C
Appearance:	whtie-cream to yellowish crystalline powder
PSA:	65.78000
LogP:	2.72180

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

Conditions	Yield
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

Conditions	Yield
Yield given. Multistep reaction;

...Expand

: 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

Conditions	Yield
In dimethylsulfoxide-d6 at 120 - 130℃;	A 84 % Spectr. B 16 % Spectr.

...Expand

: 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

Conditions	Yield
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;

...Expand

: 704-10-9
2,4-dichloro-5-fluoroacetophenone

: 98106-17-3
difloxacin

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With triethylamine In acetonitrile Inert atmosphere; Reflux;

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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