CAS No.827026-45-9,3-(4-Nitro-1-oxo-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione Suppliers

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Basic Information

Molecular Structure:
CAS No.:	827026-45-9
Name:	3-(4-Nitro-1-oxo-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
Article Data:	39

Formula:	C₁₃H₁₁N₃O₅
Molecular Weight:	289.247
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;
EINECS:	1592732-453-0
Density:	1.546 g/cm³
Boiling Point:	616.562 °C at 760 mmHg
Flash Point:	326.685 °C
PSA:	112.30000
LogP:	1.14570

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

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

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;

: 3-(4-nitro-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione

: 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione

Conditions

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%

: methyl 2-(chloromethyl)-3-nitrobenzoate

: 24666-56-6
rac-α-aminoglutarimide hydrochloride

: 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione

Conditions

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

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

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

Conditions	Yield
With thionyl chloride In N,N-dimethyl-formamide at 0℃;	78%

: methyl 2-(chloromethyl)-3-nitrobenzoate

: 2353-44-8
(+/-)-α-aminoglutarimide

: 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione

Conditions

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

: (RS)-2,6-dioxopiperidin-3-yl-ammonium trifluoroacetate

: 827026-45-9
3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione

Conditions

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

Conditions	Yield
With triethylamine In acetonitrile at 20 - 80℃; for 10h;	65.2%

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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