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| CAS No.: | 77191-36-7 |
|---|---|
| Name: | Nefiracetam |
| Molecular Structure: | |
|
|
|
| Formula: | C14H18N2O2 |
| Molecular Weight: | 246.309 |
| Synonyms: | 2-(2-Oxo-1-pyrrolidinyl)-N-(2,6-dimethylphenyl)acetamide;DM 9384;DMMPA;DMPPA;DZL 221;N-(2,6-Dimethylphenyl)-2-(2-oxo-1-pyrrolidinyl)acetamide;Translon; |
| EINECS: | 636-080-4 |
| Density: | 1.187 g/cm3 |
| Melting Point: | 151-155 °C |
| Boiling Point: | 458.5 °C at 760 mmHg |
| Flash Point: | 231.1 °C |
| Appearance: | white to off-white crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| PSA: | 49.41000 |
| LogP: | 1.87520 |
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2,6-dimethylphenyl isonitrile
- 56-12-2
4-amino-n-butyric acid
- 77191-36-7
nefiracetam
| Conditions | Yield |
|---|---|
| In 2,2,2-trifluoroethanol at 40℃; for 24h; Ugi Condensation; Inert atmosphere; | 39% |
| Conditions | Yield |
|---|---|
| In nitrogen; water; toluene | 22.2 g (90%) |
| With sodium methylate In water; toluene | 332 g (90%) |
| In nitrogen; water; toluene | 22.4 g (91%) |
| In tert-butyl methyl ether; nitrogen; water | 2.19 g (89%) |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran for 0.5h; | 24 g |
- 67969-82-8
tetrafluoroboric acid diethyl ether
- 13755-29-8
sodium tetrafluoroborate
- 2362-50-7
thianthrene-5-oxide
- 77191-36-7
nefiracetam
| Conditions | Yield |
|---|---|
| Stage #1: tetrafluoroboric acid diethyl ether; thianthrene-5-oxide; nefiracetam With trifluoroacetic anhydride In acetonitrile at -40 - 25℃; for 6h; Schlenk technique; Stage #2: sodium tetrafluoroborate In dichloromethane; water | 74% |
| Conditions | Yield |
|---|---|
| With 2,3,7,8-tetrafluorothianthrene; boron trifluoride diethyl etherate; trifluoroacetic anhydride In acetonitrile at 0 - 25℃; regioselective reaction; | 63% |
| Conditions | Yield |
|---|---|
| Stage #1: 2,3,7,8-tetrafluorothianthrene-S-oxide; nefiracetam With boron trifluoride diethyl etherate; trifluoroacetic anhydride In acetonitrile at 0 - 25℃; for 4h; Sealed tube; Stage #2: With ammonium hexafluorophosphate In dichloromethane; water | 63% |
- 77191-36-7
nefiracetam
| Conditions | Yield |
|---|---|
| With NADPH-generating system; rat liver microsome In water at 37℃; for 0.25h; pH=7.4; Enzyme kinetics; Oxidation; |
| Conditions | Yield |
|---|---|
| With bis(methanesulfonyl)peroxide at 23℃; for 24h; Inert atmosphere; Schlenk technique; Overall yield = 65%; Overall yield = 112 mg; | A 39 %Spectr. B 26 %Spectr. |
- 77191-36-7
nefiracetam
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: trifluoroacetic anhydride / acetonitrile / 6 h / -40 - 25 °C / Schlenk technique 2: [(2-di-tert-butylphosphino-3,6-dimethoxy-2’,4’,6’-triisopropyl-1,1’-biphenyl)-2-(2’-amino-1,1‘-biphenyl)]palladium(II) methanesulfonate; 1,8-diazabicyclo[5.4.0]undec-7-ene / tetrahydrofuran / 16 h / 70 °C / Inert atmosphere; Glovebox; Sealed tube View Scheme |
- 77191-36-7
nefiracetam
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: trifluoroacetic anhydride / acetonitrile / 6 h / -40 - 25 °C / Schlenk technique 2: tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; tetrakis(acetonitrile)copper(I)tetrafluoroborate; tetramethyl ammoniumhydroxide / acetonitrile; dimethyl sulfoxide / 8 h / 15 °C / Inert atmosphere; Irradiation View Scheme |
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Specification
The Nefiracetam is an organic compound with the formula C14H18N2O2. The IUPAC name of this chemical is N-(2,6-dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide. With the CAS registry number 77191-36-7, it is also named as 2-(2-Oxo-1-pyrrolidinyl)-N-(2,6-dimethylphenyl)acetamide. The product's classification codes are Central nervous system agents; Drug / Therapeutic Agent; Neuroprotective Agents; Nootropic agents; Protective Agents; Psychotropic drugs; Reproductive Effect. Besides, its cytoprotective actions are mediated by enhancement of GABAergic, cholinergic, and monoaminergic neuronal systems that give antiamnesia effects to the Alzheimer's type and cerebrovascular type of dementia.
Physical properties about Nefiracetam are: (1)ACD/LogP: 1.53; (2)ACD/LogD (pH 5.5): 1.53; (3)ACD/LogD (pH 7.4): 1.53; (4)ACD/BCF (pH 5.5): 8.53; (5)ACD/BCF (pH 7.4): 8.53; (6)ACD/KOC (pH 5.5): 161.45; (7)ACD/KOC (pH 7.4): 161.47; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 40.62 Å2; (12)Index of Refraction: 1.593; (13)Molar Refractivity: 70.33 cm3; (14)Molar Volume: 207.3 cm3; (15)Polarizability: 27.88×10-24cm3; (16)Surface Tension: 51.6 dyne/cm; (17)Density: 1.187 g/cm3; (18)Flash Point: 231.1 °C; (19)Enthalpy of Vaporization: 71.88 kJ/mol; (20)Boiling Point: 458.5 °C at 760 mmHg; (21)Vapour Pressure: 1.36E-08 mmHg at 25°C.
Preparation: this chemical can be prepared by 1 - (hydroxy methyl) -2-- pyrrolidine ketone and 2,6 - dimethylaniline. The yield is about 76%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(CC(=O)Nc1c(cccc1C)C)CCC2
(2)InChI: InChI=1/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)
(3)InChIKey: NGHTXZCKLWZPGK-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)
(5)Std. InChIKey: NGHTXZCKLWZPGK-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | > 500mg/kg (500mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 211, 1994. |
| mouse | LD50 | intravenous | 421mg/kg (421mg/kg) | United States Patent Document. Vol. #4341790, | |
| mouse | LD50 | oral | 1766mg/kg (1766mg/kg) | United States Patent Document. Vol. #4341790, | |
| rat | LD50 | oral | 1182mg/kg (1182mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 211, 1994. |