CAS No.110871-86-8,Sparfloxacin Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	110871-86-8
Name:	Sparfloxacin
Article Data:	2

Formula:	C₁₉H₂₂F₂N₄O₃
Molecular Weight:	392.405
Synonyms:	5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid;Esparfloxacino;Sparfloxacinum;UNII-Q90AGA787L;Zagam;DRG-0143;BRN 3658018;Sparfloxacine;
EINECS:	629-019-8
Density:	1.436 g/cm³
Melting Point:	265 °C
Boiling Point:	640.368 °C at 760 mmHg
Flash Point:	341.082 °C
Solubility:	Soluble in DMSO at 9mg/ml. Sparingly soluble in water
Appearance:	Light yellow powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	100.59000
LogP:	3.05660

Synthetic route

: 103772-14-1
5-Amino-1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

: 21655-48-1, 1013625-96-1
cis-2,6-dimethylpiperazine

: 110871-86-8
sparfloxacin

Conditions

Conditions	Yield
With pyridine at 80℃; for 0.666667h;	63%
In N-methyl-acetamide

: 107564-02-3
1-cyclopropyl-5,6,7,8-tetrafluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid,ethyl ester

: 110871-86-8
sparfloxacin

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 79 percent / triethylamine / toluene / 1 h / Heating 2: 96 percent / acetic acid, aq. H2SO4 / 0.17 h / 100 °C 3: 63 percent / pyridine / 0.67 h / 80 °C View Scheme
Multi-step reaction with 4 steps 1: 79 percent / triethylamine / toluene / 1 h / Heating 2: 80 percent / H2 / 5percent Pd/C / acetic acid; ethanol / Ambient temperature 3: 94 percent / acetic acid, aq. H2SO4 / 0.17 h / 100 °C 4: 63 percent / pyridine / 0.67 h / 80 °C View Scheme

: 103772-13-0
ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate

: 110871-86-8
sparfloxacin

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 94 percent / acetic acid, aq. H2SO4 / 0.17 h / 100 °C 2: 63 percent / pyridine / 0.67 h / 80 °C View Scheme

: 110872-04-3
ethyl 5-(benzylamino)-1-cyclopropyl-6,7,8-trifluoro-4(1H)-oxoquinoline-3-carboxylate

: 110871-86-8
sparfloxacin

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 96 percent / acetic acid, aq. H2SO4 / 0.17 h / 100 °C 2: 63 percent / pyridine / 0.67 h / 80 °C View Scheme
Multi-step reaction with 3 steps 1: 80 percent / H2 / 5percent Pd/C / acetic acid; ethanol / Ambient temperature 2: 94 percent / acetic acid, aq. H2SO4 / 0.17 h / 100 °C 3: 63 percent / pyridine / 0.67 h / 80 °C View Scheme

: lanthanum(III) nitrate hexahydrate

: 110871-86-8
sparfloxacin

: 302-72-7
rac-Ala-OH

: La(NO3)(sparfloxacin(1-))(DL-alanine)(H2O)*H2O

Conditions

Conditions	Yield
In ethanol; water hot H2O-EtOH soln. of metal salt added to hot EtOH soln. of ligand and DL-alanine, stirred under reflux for 2 h, cooled; filtered, washed with EtOH, Et2O, dried in vac. desiccator over CaCl2; elem. anal.;	95%

...Expand

: 110871-86-8
sparfloxacin

: C14H16ClO2P

: C32H33F2N4O3P

Conditions

Conditions	Yield
Stage #1: C14H16ClO2P With triethylamine In methanol for 0.666667h; Schlenk technique; Inert atmosphere; Stage #2: sparfloxacin In methanol for 0.166667h; Darkness; Schlenk technique; Inert atmosphere;	95%

: gold(III) tetrachloride trihydrate

: 110871-86-8
sparfloxacin

: [AuCl2(sparfloxacin)]Cl.2H2O

Conditions

Conditions	Yield
In methanol at 20℃; for 24h;	92%

: iron(III) chloride hexahydrate

: 110871-86-8
sparfloxacin

: 302-72-7
rac-Ala-OH

: FeCl(sparfloxacin(1-))(DL-alanine)(H2O)*H2O

Conditions

Conditions	Yield
In ethanol; water hot H2O-EtOH soln. of metal salt added to hot EtOH soln. of ligand and DL-alanine, stirred under reflux for 2 h, cooled; filtered, washed with EtOH, Et2O, dried in vac. desiccator over CaCl2; elem. anal.;	89%

...Expand

: 110871-86-8
sparfloxacin

: manganese(ll) chloride

: Mn(sparfloxacin(1-))2(H2O)2

Conditions

Conditions	Yield
In ethanol; water hot H2O-EtOH soln. of metal salt added to hot EtOH soln. of ligand, stirred under reflux for 2 h, cooled; filtered, washed with EtOH, Et2O, dried in vac. desiccator over CaCl2; elem. anal.;	88%

: UO2(3+)*3NO3(1-)*6H2O=UO2(NO3)3*6H2O

: 110871-86-8
sparfloxacin

: 302-72-7
rac-Ala-OH

: UO2(sparfloxacin(1-))(DL-alanine)(H2O)

Conditions

Conditions	Yield
In ethanol; water hot H2O-EtOH soln. of metal salt added to hot EtOH soln. of ligand and DL-alanine, stirred under reflux for 2 h, cooled; filtered, washed with EtOH, Et2O, dried in vac. desiccator over CaCl2; elem. anal.;	87%

...Expand

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Specification

The Sparfloxacine, with the CAS registry number 111302-96-6, is also known as Esparfloxacino. It belongs to the product categories of Active Pharmaceutical Ingredients; Intermediates & Fine Chemicals; Pharmaceuticals; API's. This chemical's molecular formula is C₁₉H₂₂F₂N₄O₃ and molecular weight is 392.4. What's more, its IUPAC name is 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid. Its classification codes are: (1)Antibacterial; (2)Drug/TherapeuticAgent; (3)ReproductiveEffect; (4)Tuberculostatic. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. What's more, it should be protected from strong oxides. Sparfloxacine, trade names Zagam and Zagam Respipac, is a fluoroquinolone antibiotic used in the treatment of bacterial infections. It has a controversial safety profile.

Physical properties of Sparfloxacine are: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.834; (4)ACD/BCF (pH 5.5): 1; (5)ACD/KOC (pH 5.5): 1.549; (6)ACD/KOC (pH 7.4): 10.62; (7)#H bond acceptors: 7; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 98.9 Å²; (11)Index of Refraction: 1.627; (12)Molar Refractivity: 96.903 cm³; (13)Molar Volume: 273.231 cm³; (14)Surface Tension: 60.223 dyne/cm; (15)Density: 1.436 g/cm³; (16)Flash Point: 341.082 °C; (17)Enthalpy of Vaporization: 99.363 kJ/mol; (18)Boiling Point: 640.368 °C at 760 mmHg.

Preparation: this chemical can be prepared by 2,6-dimethyl-πperazine, 5-amino-1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid at the temperature of 80 °C. This reaction will need reagent pyridine with the reaction time of 40 min. The yield is about 63%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F
(2)Isomeric SMILES: C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F
(3)InChI: InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+
(4)InChIKey: DZZWHBIBMUVIIW-DTORHVGOSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
dog	LD50	oral	> 600mg/kg (600mg/kg)	Drugs of the Future. Vol. 14, Pg. 413, 1989.
mouse	LD50	intraperitoneal	> 2gm/kg (2000mg/kg)	Drugs of the Future. Vol. 14, Pg. 413, 1989.
mouse	LD50	oral	> 2gm/kg (2000mg/kg)	United States Patent Document. Vol. #4795751.
mouse	LD50	subcutaneous	> 2gm/kg (2000mg/kg)	Drugs of the Future. Vol. 14, Pg. 413, 1989.
rat	LD50	intraperitoneal	> 2gm/kg (2000mg/kg)	Drugs of the Future. Vol. 14, Pg. 413, 1989.
rat	LD50	oral	> 5gm/kg (5000mg/kg)	Drugs of the Future. Vol. 14, Pg. 413, 1989.
rat	LD50	subcutaneous	> 2gm/kg (2000mg/kg)	Drugs of the Future. Vol. 14, Pg. 413, 1989.