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Cas Database |
| Name |
3-(4-Nitro-1-oxo-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione |
EINECS | 1592732-453-0 |
| CAS No. | 827026-45-9 | Density | 1.546 g/cm3 |
| PSA | 112.30000 | LogP | 1.14570 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C13H11N3O5 | Boiling Point | 616.562 °C at 760 mmHg |
| Molecular Weight | 289.247 | Flash Point | 326.685 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
3-(4-Nitro-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione;3-(4-Nitro-1-oxoisoindolin-2-yl)piperidin-2,6-dione; |
Article Data | 39 |
3-(4-Nitro-1-oxo-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione Synthetic route
- 24666-56-6
rac-α-aminoglutarimide hydrochloride
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
- 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
| Conditions | Yield |
|---|---|
| Stage #1: rac-α-aminoglutarimide hydrochloride With triethylamine In dimethyl sulfoxide for 0.166667h; Inert atmosphere; Stage #2: 2-bromomethyl-3-nitro-benzoic acid methyl ester In dimethyl sulfoxide at 50 - 55℃; for 12.3333h; Inert atmosphere; | 99.73% |
| With sodium carbonate at 100℃; for 0.75h; Reagent/catalyst; Temperature; Inert atmosphere; | 98.5% |
| With sodium carbonate In acetonitrile at 70℃; for 8h; Solvent; Reagent/catalyst; Temperature; | 98.8% |
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
- 2353-44-8
(+/-)-α-aminoglutarimide
- 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide for 3h; Reflux; | 96% |
| Stage #1: 2-bromomethyl-3-nitro-benzoic acid methyl ester; (+/-)-α-aminoglutarimide With sodium carbonate In acetonitrile at 5℃; Inert atmosphere; Reflux; Large scale; Stage #2: With hydrogenchloride In water at 20 - 62℃; for 4h; pH=< 6; Large scale; | 79.5% |
| With triethylamine In N,N-dimethyl-formamide at 25 - 100℃; for 7h; Inert atmosphere; | |
| With potassium hydrogencarbonate In acetonitrile Reflux; | |
| With triethylamine In N,N-dimethyl-formamide at 75℃; for 20h; |
- 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
| Conditions | Yield |
|---|---|
| With 5-trimethylammonio-1,3-dioxo-1,3-dihydro-1λ5-benzo[d][1,2]-iodoxol-1-ol anion In water at 50 - 70℃; | 94.1% |
| With tert.-butylhydroperoxide; copper(ll) sulfate pentahydrate; oxygen In 1,4-dioxane at 70℃; for 3h; Temperature; Reagent/catalyst; Solvent; | 78% |
- 24666-56-6
rac-α-aminoglutarimide hydrochloride
- 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
| Conditions | Yield |
|---|---|
| With triethylamine In acetonitrile at 80℃; for 10h; | 93.2% |
- 59382-59-1
2-methyl-3-nitro-benzoic acid methyl ester
- 2353-44-8
(+/-)-α-aminoglutarimide
- 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
| Conditions | Yield |
|---|---|
| With N,N,N,N,-tetramethylethylenediamine; zinc dibromide In 1,4-dioxane at 95℃; Temperature; | 90.7% |
- 17083-25-9
2-amino-3-tert-butoxypropionic acid
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
- 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
| Conditions | Yield |
|---|---|
| Stage #1: 2-amino-3-tert-butoxypropionic acid; 2-bromomethyl-3-nitro-benzoic acid methyl ester With sodium hydrogencarbonate In acetonitrile at 5 - 20℃; Reflux; Stage #2: With hydrogenchloride In water at 58 - 62℃; for 4.16667h; pH=< 6; Temperature; Time; | 79.5% |
- 1198299-72-7
4-carbamoyl-4-(4-nitro-1-oxo-1,3-dihydroisoindol-2-yl)butyric acid
- 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
| Conditions | Yield |
|---|---|
| With thionyl chloride In N,N-dimethyl-formamide at 0℃; | 78% |
- 2353-44-8
(+/-)-α-aminoglutarimide
- 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
| Conditions | Yield |
|---|---|
| With ammonium hydroxide In N,N-dimethyl-formamide for 2h; Reflux; | 75% |
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
- 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl acetamide at 20 - 50℃; for 40.5h; Inert atmosphere; | 73% |
- 90802-45-2
3-aminopiperidine-2,6-dione hydrobromide
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
- 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
| Conditions | Yield |
|---|---|
| With triethylamine In acetonitrile at 20 - 80℃; for 10h; | 65.2% |
3-(4-Nitro-1-oxo-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione Specification
The CAS register number of 3-(4-Nitro-1-oxo-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione is 827026-45-9. It also can be called as 2,6-Piperidinedione,3-(1,3-dihydro-4-nitro-1-oxo-2H-isoindol-2-yl)- and the systematic name about this chemical is 3-(4-nitro-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione.
Physical properties about 3-(4-Nitro-1-oxo-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione are: (1)ACD/LogP: 0.23; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 15; (5)ACD/KOC (pH 7.4): 15; (6)#H bond acceptors: 8; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 112.3Å2; (10)Index of Refraction: 1.657; (11)Molar Refractivity: 68.769 cm3; (12)Molar Volume: 187.058 cm3; (13)Polarizability: 27.262x10-24cm3; (14)Surface Tension: 73.899 dyne/cm; (15)Enthalpy of Vaporization: 91.447 kJ/mol; (16)Boiling Point: 616.562 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2cccc1C(=O)N(Cc12)C3C(=O)NC(=O)CC3
(2)InChI: InChI=1/C13H11N3O5/c17-11-5-4-10(12(18)14-11)15-6-8-7(13(15)19)2-1-3-9(8)16(20)21/h1-3,10H,4-6H2,(H,14,17,18)
(3)InChIKey: JKPJLYIGKKDZDT-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C13H11N3O5/c17-11-5-4-10(12(18)14-11)15-6-8-7(13(15)19)2-1-3-9(8)16(20)21/h1-3,10H,4-6H2,(H,14,17,18)
(5)Std. InChIKey: JKPJLYIGKKDZDT-UHFFFAOYSA-N
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