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Ethyl (S)-9,10-difluoro-3-methyl-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate

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Name

Ethyl (S)-9,10-difluoro-3-methyl-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate

EINECS 691-244-2
CAS No. 106939-34-8 Density 1.43 g/cm3
PSA 57.53000 LogP 2.40980
Solubility N/A Melting Point 258-260 °C
Formula C15H13F2NO4 Boiling Point 442.2 °C at 760 mmHg
Molecular Weight 309.269 Flash Point 221.2 °C
Transport Information N/A Appearance off-white pale yellow solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 106939-34-8 (Ethyl (S)-9,10-difluoro-3-methyl-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate) Hazard Symbols N/A
Synonyms

Levofloxacin Ethyl Ester/Levofloxacin Acid Ester;Levofloxacin cyclized ester;Ethyl (s)-9,10-difluoro-3-methyl-7-oxo-2,3-dihydro - 7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate;7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid;Levofloxacin carboxylic acid, ethyl ester;LEVOFLOXACIN ACID ESTER;Levofloxacin Acid Este;

Article Data 12

Ethyl (S)-9,10-difluoro-3-methyl-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate Synthetic route

2749-11-3

(S)-Alaninol

141-78-6

ethyl acetate

94695-48-4

2,3,4,5-tetrafluorobenzoyl chloride

109-94-4

formic acid ethyl ester

106939-34-8

ethyl (S)-(-)-9,10-Difluoro-3-Methyl-7-Oxo-2,3-Dihydro-7H-Pyrido[1,2,3-de]-[1,4]Benzoxazine-6-Carboxylate

Conditions
ConditionsYield
Stage #1: ethyl acetate; formic acid ethyl ester With sodium hydride In toluene
Stage #2: (S)-Alaninol; 2,3,4,5-tetrafluorobenzoyl chloride In toluene at 20℃; Reflux;
Stage #3: With potassium fluoride In N,N-dimethyl-formamide Reflux;
99.4%
113472-54-1

(-)-ethyl 9,10-difluoro-2,3-dihydro-3-iodomethyl-7-oxo-7H-pyrido<1,2,3-de><1,4>benzoxazine-6-carboxylate

106939-34-8

ethyl (S)-(-)-9,10-Difluoro-3-Methyl-7-Oxo-2,3-Dihydro-7H-Pyrido[1,2,3-de]-[1,4]Benzoxazine-6-Carboxylate

Conditions
ConditionsYield
With tri-n-butyl-tin hydride In ethanol at 50 - 60℃; for 1h;73%
106939-42-8

(S)-7,8-difluoro-3,4-dihydro-3-methyl-2H-1,4-benzoxazine

87-13-8

diethyl 2-ethoxymethylenemalonate

106939-34-8

ethyl (S)-(-)-9,10-Difluoro-3-Methyl-7-Oxo-2,3-Dihydro-7H-Pyrido[1,2,3-de]-[1,4]Benzoxazine-6-Carboxylate

Conditions
ConditionsYield
With ethyl phosphate In diethyl ether70%
With sodium chloride; sulfuric acid; sodium hydrogencarbonate; potassium carbonate In ice-water; diethyl ether; acetic anhydride
91040-39-0

(+/-)-9,10-difluoro-3-hydroxymethyl-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxylic acid ethyl ester

106939-34-8

ethyl (S)-(-)-9,10-Difluoro-3-Methyl-7-Oxo-2,3-Dihydro-7H-Pyrido[1,2,3-de]-[1,4]Benzoxazine-6-Carboxylate

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 75 percent / pyridine / tetrahydrofuran / 1.5 h / Heating
3: 91 percent / satd. NaHCO3 / ethanol / 2 h / 50 - 60 °C
4: 93 percent / triphenylphosphite methiodide / dimethylformamide / 1.5 h / Ambient temperature
5: 73 percent / tri-n-butyltin hydride / ethanol / 1 h / 50 - 60 °C
View Scheme
100986-87-6

(-)-ethyl 9,10-difluoro-2,3-dihydro-3-hydroxymethyl-7-oxo-7H-pyrido<1,2,3-de><1,4>benzoxazine-6-carboxylate

106939-34-8

ethyl (S)-(-)-9,10-Difluoro-3-Methyl-7-Oxo-2,3-Dihydro-7H-Pyrido[1,2,3-de]-[1,4]Benzoxazine-6-Carboxylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 93 percent / triphenylphosphite methiodide / dimethylformamide / 1.5 h / Ambient temperature
2: 73 percent / tri-n-butyltin hydride / ethanol / 1 h / 50 - 60 °C
View Scheme
100986-91-2

(+/-)-ethyl 9,10-difluoro-2,3-dihydro-3-(3,5-dinitrobenzoyloxy)methyl-7-oxo-7H-pyrido<1,2,3-de><1,4>benzoxazine-6-carboxylate

106939-34-8

ethyl (S)-(-)-9,10-Difluoro-3-Methyl-7-Oxo-2,3-Dihydro-7H-Pyrido[1,2,3-de]-[1,4]Benzoxazine-6-Carboxylate

Conditions
ConditionsYield
Multi-step reaction with 4 steps
2: 91 percent / satd. NaHCO3 / ethanol / 2 h / 50 - 60 °C
3: 93 percent / triphenylphosphite methiodide / dimethylformamide / 1.5 h / Ambient temperature
4: 73 percent / tri-n-butyltin hydride / ethanol / 1 h / 50 - 60 °C
View Scheme
106939-31-5

(S)-3-(3,5-Dinitro-benzoyloxymethyl)-8,9-difluoro-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acid ethyl ester

106939-34-8

ethyl (S)-(-)-9,10-Difluoro-3-Methyl-7-Oxo-2,3-Dihydro-7H-Pyrido[1,2,3-de]-[1,4]Benzoxazine-6-Carboxylate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 91 percent / satd. NaHCO3 / ethanol / 2 h / 50 - 60 °C
2: 93 percent / triphenylphosphite methiodide / dimethylformamide / 1.5 h / Ambient temperature
3: 73 percent / tri-n-butyltin hydride / ethanol / 1 h / 50 - 60 °C
View Scheme
110548-02-2

(+)-ethyl 2-<<<(S)-1-hydroxyprop-2-yl>amino>methylene>-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propionate

106939-34-8

ethyl (S)-(-)-9,10-Difluoro-3-Methyl-7-Oxo-2,3-Dihydro-7H-Pyrido[1,2,3-de]-[1,4]Benzoxazine-6-Carboxylate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 120℃;

(+)-ethyl 3-[(1-hydroxyprop-2(S)-yl)amino]acrylate

106939-34-8

ethyl (S)-(-)-9,10-Difluoro-3-Methyl-7-Oxo-2,3-Dihydro-7H-Pyrido[1,2,3-de]-[1,4]Benzoxazine-6-Carboxylate

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: ammonia / toluene / 4 h / 50 °C
2: toluene / 50 - 100 °C / pH < 7
3: hydrogenchloride / toluene; water / pH < 7
4: potassium fluoride / N,N-dimethyl-formamide / Reflux
View Scheme
924-99-2, 1117-37-9, 114894-59-6

ethyl 3-(dimethylamino)acrylate

106939-34-8

ethyl (S)-(-)-9,10-Difluoro-3-Methyl-7-Oxo-2,3-Dihydro-7H-Pyrido[1,2,3-de]-[1,4]Benzoxazine-6-Carboxylate

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: toluene / 8 h / 20 °C
2: ammonia / toluene / 4 h / 50 °C
3: toluene / 50 - 100 °C / pH < 7
4: hydrogenchloride / toluene; water / pH < 7
5: potassium fluoride / N,N-dimethyl-formamide / Reflux
View Scheme
Multi-step reaction with 3 steps
1: triethylamine / toluene / 3 h / 40 °C / Green chemistry
2: 1 h / 40 - 90 °C / Green chemistry
3: potassium carbonate / N,N-dimethyl-formamide / 4 h / 100 °C / Green chemistry
View Scheme
Multi-step reaction with 3 steps
1: triethylamine / toluene / 6 h / 60 °C
2: toluene / 2 h / 60 - 90 °C
3: potassium carbonate / N,N-dimethyl-formamide / 8 h / 150 °C
View Scheme

Ethyl (S)-9,10-difluoro-3-methyl-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate Specification

This chemical is called Ethyl (S)-9,10-difluoro-3-methyl-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate, and its CAS registry number is 106939-34-8. With the molecular formula of C15H13F2NO4, its molecular weight is 309.26. Additionally, its product categories are Various Intermediates; Intermediates & Fine Chemicals; Pharmaceuticals.

Other characteristics of the Ethyl (S)-9,10-difluoro-3-methyl-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate can be summarised as followings: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 55.84 Å2; (7)Index of Refraction: 1.582; (8)Molar Refractivity: 71.8 cm3; (9)Molar Volume: 215.1 cm3; (10)Polarizability: 28.46×10-24cm3; (11)Surface Tension: 51.2 dyne/cm; (12)Density: 1.43 g/cm3; (13)Flash Point: 221.2 °C; (14)Enthalpy of Vaporization: 69.96 kJ/mol; (15)Boiling Point: 442.2 °C at 760 mmHg; (16)Vapour Pressure: 5.11E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: Fc3cc1c2N(/C=C(\C1=O)C(=O)OCC)[C@H](COc2c3F)C
2.InChI: InChI=1/C15H13F2NO4/c1-3-21-15(20)9-5-18-7(2)6-22-14-11(17)10(16)4-8(12(14)18)13(9)19/h4-5,7H,3,6H2,1-2H3/t7-/m0/s1
3.InChIKey: TZSXJUSNOOBBOP-ZETCQYMHBL

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