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2-[[(5S)-3-(3-Fluoro-4-morpholino-phenyl)-2-oxo-oxazolidin-5-yl]methyl]isoindoline-1,3-dione
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Name

2-[[(5S)-3-(3-Fluoro-4-morpholino-phenyl)-2-oxo-oxazolidin-5-yl]methyl]isoindoline-1,3-dione

 EINECS 1533716-785-6
CAS No. 168828-89-5 Density 1.441 g/cm3
PSA 79.39000 LogP 2.35160
Solubility N/A Melting Point 205-207 °C
Formula C22H20FN3O5 Boiling Point 619.13 °C at 760 mmHg
Molecular Weight 425.416 Flash Point 328.238 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 168828-89-5 (DeacetaMide Linezolid PhthaliMide) Hazard Symbols N/A
Synonyms

(S)-N-[[3-[3-Fluoro-4-[4-morpholinyl]phenyl]-2-oxo-5- oxazolidinyl]methyl]phthalimide;2-[[(5S)-3-(3-Fluoro-4-morpholino-phenyl)-2-oxo-oxazolidin-5-yl]methyl]isoindoline-1,3-dione;

Article Data 20

2-[[(5S)-3-(3-Fluoro-4-morpholino-phenyl)-2-oxo-oxazolidin-5-yl]methyl]isoindoline-1,3-dione Synthetic route

224323-51-7

3-fluoro-4-(morpholin-4-yl)-phenyl isocyanate

161596-47-0

(S)-N-glycidylphthalimide

168828-89-5

2-({(5S)-2-oxo-3-[(4-morpholino-3-fluorophenyl)]-4,5-dihydro-1,3-oxazole-5-yl}methyl)-isoindole-1,3-dione

Conditions
ConditionsYield
With lithium bromide at 120℃; for 4h; Temperature; Solvent;96.51%
With lithium bromide In N,N-dimethyl-formamide at 60℃; for 4h; Reagent/catalyst; Solvent;90.11%
352524-58-4

2-[(5R)-(2-oxo-5-oxazolidinyl)-methyl]-1H-isoindole-1,3(2H)-dione

513068-89-8

4-(2-fluoro-4-bromophenyl)morpholine

168828-89-5

2-({(5S)-2-oxo-3-[(4-morpholino-3-fluorophenyl)]-4,5-dihydro-1,3-oxazole-5-yl}methyl)-isoindole-1,3-dione

Conditions
ConditionsYield
With copper(l) iodide; N,N-dimethyl-ethanamine; potassium carbonate In dichloromethane at 110℃; for 20h; Reagent/catalyst; Solvent; Temperature;92.8%
With copper(l) iodide; (S,S)-1,2-diaminocyclohexane; potassium carbonate In 1,4-dioxane at 110℃; for 20h; Goldberg Reaction; Inert atmosphere;76%

(5R)-5-(chloromethyl)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxazolidinone

1074-82-4

potassium phtalimide

168828-89-5

2-({(5S)-2-oxo-3-[(4-morpholino-3-fluorophenyl)]-4,5-dihydro-1,3-oxazole-5-yl}methyl)-isoindole-1,3-dione

Conditions
ConditionsYield
at 140 - 145℃; for 2h;92%
In N,N-dimethyl-formamide for 5h; Reflux;62%
In N,N-dimethyl-formamide for 5h; Heating / reflux;
1074-82-4

potassium phtalimide

174649-09-3

(R)-methyl methanesulfonate

168828-89-5

2-({(5S)-2-oxo-3-[(4-morpholino-3-fluorophenyl)]-4,5-dihydro-1,3-oxazole-5-yl}methyl)-isoindole-1,3-dione

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 80℃; for 3h;87.7%
In N,N-dimethyl-formamide at 120℃; for 2h;
In N,N-dimethyl-formamide at 120℃; for 2h;27 g
1373348-82-3

(S)-3-Chloro-1-(1,3-dioxoisoindolin-2-yl)propan-2-yl-3-fluoro-4-morpholinophenylcarbamate

168828-89-5

2-({(5S)-2-oxo-3-[(4-morpholino-3-fluorophenyl)]-4,5-dihydro-1,3-oxazole-5-yl}methyl)-isoindole-1,3-dione

Conditions
ConditionsYield
With potassium carbonate In acetone at 20℃; for 8h;86%
212325-40-1

methyl (3-fluoro-4-morpholinophenyl)carbamate

161596-47-0

(S)-N-glycidylphthalimide

168828-89-5

2-({(5S)-2-oxo-3-[(4-morpholino-3-fluorophenyl)]-4,5-dihydro-1,3-oxazole-5-yl}methyl)-isoindole-1,3-dione

Conditions
ConditionsYield
With lithium tert-butoxide In N,N-dimethyl-formamide at 25 - 85℃; Temperature; Solvent; Reagent/catalyst;85%
With lithium tert-butoxide In ethyl acetate at 25 - 75℃; Solvent; Temperature; Reagent/catalyst;70%
168828-81-7, 1027135-00-7

benzyl 3-fluoro-4-(4-morpholinyl)phenylcarbamate

161596-47-0

(S)-N-glycidylphthalimide

168828-89-5

2-({(5S)-2-oxo-3-[(4-morpholino-3-fluorophenyl)]-4,5-dihydro-1,3-oxazole-5-yl}methyl)-isoindole-1,3-dione

Conditions
ConditionsYield
Stage #1: benzyl 3-fluoro-4-(4-morpholinyl)phenylcarbamate With lithium tert-butoxide In tetrahydrofuran; N,N-dimethyl-formamide at 5℃; for 0.5h; Inert atmosphere;
Stage #2: (S)-N-glycidylphthalimide In tetrahydrofuran; N,N-dimethyl-formamide at 5 - 20℃; for 24h; Reagent/catalyst; Temperature; Inert atmosphere;		84%
51594-55-9

(R)-(-)-epichlorohydrin

1074-82-4

potassium phtalimide

79-22-1

methyl chloroformate

93246-53-8

3-fluoro-4-(morpholinyl)aniline

168828-89-5

2-({(5S)-2-oxo-3-[(4-morpholino-3-fluorophenyl)]-4,5-dihydro-1,3-oxazole-5-yl}methyl)-isoindole-1,3-dione

Conditions
ConditionsYield
Stage #1: (R)-(-)-epichlorohydrin; 3-fluoro-4-(morpholinyl)aniline In butan-1-ol at 20℃; Cooling;
Stage #2: methyl chloroformate With sodium hydrogencarbonate In butan-1-ol at 0 - 5℃;
Stage #3: potassium phtalimide In N,N-dimethyl-formamide at 95 - 100℃; for 3h;		83%

C21H22FN3O4

530-62-1

1,1'-carbonyldiimidazole

168828-89-5

2-({(5S)-2-oxo-3-[(4-morpholino-3-fluorophenyl)]-4,5-dihydro-1,3-oxazole-5-yl}methyl)-isoindole-1,3-dione

Conditions
ConditionsYield
With dmap In acetonitrile at 80℃; for 1.5h; Inert atmosphere;70.51%
874340-08-6

N-[3-phthalimido-2-(R)-hydroxypropyl]-3-fluoro-4-(4-morpholinyl)aniline

530-62-1

1,1'-carbonyldiimidazole

168828-89-5

2-({(5S)-2-oxo-3-[(4-morpholino-3-fluorophenyl)]-4,5-dihydro-1,3-oxazole-5-yl}methyl)-isoindole-1,3-dione

Conditions
ConditionsYield
In dichloromethane at 20℃; for 20h;
In dichloromethane

2-[[(5S)-3-(3-Fluoro-4-morpholino-phenyl)-2-oxo-oxazolidin-5-yl]methyl]isoindoline-1,3-dione Specification

The 1H-Isoindole-1,3(2H)-dione,2-[[(5S)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]- with CAS registry number of 168828-89-5 is also known as (S)-N-[[3-[3-Fluoro-4-[4-morpholinyl]phenyl]-2-oxo-5- oxazolidinyl]methyl]phthalimide. The systematic name is 2-[[(5S)-3-(3-Fluoro-4-morpholino-phenyl)-2-oxo-oxazolidin-5-yl]methyl]isoindoline-1,3-dione. In addition, the formula is C22H20FN3O5 and the molecular weight is 425.41.

Physical properties about 1H-Isoindole-1,3(2H)-dione,2-[[(5S)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]- are: (1)ACD/LogP: 2.14; (2)ACD/LogD (pH 5.5): 1.713; (3)ACD/LogD (pH 7.4): 2.133; (4)ACD/BCF (pH 5.5): 9.312; (5)ACD/BCF (pH 7.4): 24.491; (6)ACD/KOC (pH 5.5): 129.807; (7)ACD/KOC (pH 7.4): 341.396; (8)#H bond acceptors: 8 ; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.635; (11)Molar Refractivity: 105.719 cm3; (12)Molar Volume: 295.229 cm3; (13)Surface Tension: 61.456 dyne/cm; (14)Density: 1.441 g/cm3; (15)Flash Point: 328.238 °C; (16)Enthalpy of Vaporization: 91.78 kJ/mol; (17)Boiling Point: 619.13 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
1. SMILES: c1ccc2c(c1)C(=O)N(C2=O)C[C@H]3CN(C(=O)O3)c4ccc(c(c4)F)N5CCOCC5
2. InChI: InChI=1/C22H20FN3O5/c23-18-11-14(5-6-19(18)24-7-9-30-10-8-24)25-12-15(31-22(25)29)13-26-20(27)16-3-1-2-4-17(16)21(26)28/h1-6,11,15H,7-10,12-13H2/t15-/m1/s1
3. InChIKey: FKZUTWSVQLXKQE-OAHLLOKOBL
4. Std. InChI: InChI=1S/C22H20FN3O5/c23-18-11-14(5-6-19(18)24-7-9-30-10-8-24)25-12-15(31-22(25)29)13-26-20(27)16-3-1-2-4-17(16)21(26)28/h1-6,11,15H,7-10,12-13H2/t15-/m1/s1
5. Std. InChIKey: FKZUTWSVQLXKQE-OAHLLOKOSA-N

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