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123846-66-2

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123846-66-2 Usage

General Description

5-Nitro-2-pyridineacetonitrile is a chemical compound with the molecular formula C7H4N3O2. It's an organic substance primarily utilized in chemical synthesis. This yellow crystalline solid is highly reactive due to the presence of both a nitrile and a nitro group, which gives it its distinctive properties and makes it a vital component in the production of various chemicals. It needs to be handled with care due to its potential toxicity and reactivity. It is not naturally occurring but is synthesized in laboratories for use in various industrial and scientific applications.

Check Digit Verification of cas no

The CAS Registry Mumber 123846-66-2 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,2,3,8,4 and 6 respectively; the second part has 2 digits, 6 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 123846-66:
(8*1)+(7*2)+(6*3)+(5*8)+(4*4)+(3*6)+(2*6)+(1*6)=132
132 % 10 = 2
So 123846-66-2 is a valid CAS Registry Number.
InChI:InChI=1/C7H5N3O2/c8-4-3-6-1-2-7(5-9-6)10(11)12/h1-2,5H,3H2

123846-66-2SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 14, 2017

Revision Date: Aug 14, 2017

1.Identification

1.1 GHS Product identifier

Product name 5-Nitro-2-pyridineacetonitrile

1.2 Other means of identification

Product number -
Other names 2-(5-Nitropyridin-2-yl)acetonitrile

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:123846-66-2 SDS

123846-66-2Synthetic route

tert-butyl 2-cyano-2-(5-nitropyridin-2-yl)acetate
914223-27-1

tert-butyl 2-cyano-2-(5-nitropyridin-2-yl)acetate

2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

Conditions
ConditionsYield
With toluene-4-sulfonic acid In toluene for 2h; Reflux;76.3%
With hydrogenchloride In ethanol at 80℃; for 4h;42%
With toluene-4-sulfonic acid In toluene for 2h; Heating; Yield given;
With toluene-4-sulfonic acid In toluene for 2h; Heating;4.95 g
With hydrogenchloride In ethanol at 80℃; for 4h;
2-chloro-5-nitropyridine
4548-45-2

2-chloro-5-nitropyridine

cyanoacetic acid tert-butyl ester
1116-98-9

cyanoacetic acid tert-butyl ester

2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

Conditions
ConditionsYield
Stage #1: 2-chloro-5-nitropyridine; cyanoacetic acid tert-butyl ester With potassium carbonate In tetrahydrofuran at 20℃; for 20h; Molecular sieve; Heating / reflux;
Stage #2: With toluene-4-sulfonic acid In toluene at 20℃; for 18h; Heating / reflux;
66%
5-nitro-2-hydroxypyridine
5418-51-9

5-nitro-2-hydroxypyridine

2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 66 percent / POCl3; PCl5 / 3 h / 110 °C
2: K2CO3 / tetrahydrofuran / 24 h / Heating
3: 4.95 g / p-TsOH / toluene / 2 h / Heating
View Scheme
5-nitro-pyridin-2-ylamine
4214-76-0

5-nitro-pyridin-2-ylamine

2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 77 percent / aq. H2SO4; NaNO2 / 0 - 20 °C
2: 66 percent / POCl3; PCl5 / 3 h / 110 °C
3: K2CO3 / tetrahydrofuran / 24 h / Heating
4: 4.95 g / p-TsOH / toluene / 2 h / Heating
View Scheme
2-chloro-5-nitropyridine
4548-45-2

2-chloro-5-nitropyridine

2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: K2CO3 / tetrahydrofuran / 24 h / Heating
2: 4.95 g / p-TsOH / toluene / 2 h / Heating
View Scheme
Multi-step reaction with 2 steps
1: potassium carbonate / tetrahydrofuran / 20 °C / Reflux
2: hydrogenchloride / ethanol / 4 h / 80 °C
View Scheme
Multi-step reaction with 2 steps
1: potassium carbonate / tetrahydrofuran / 70 °C
2: toluene-4-sulfonic acid / toluene / 2 h / Reflux
View Scheme
Multi-step reaction with 2 steps
1: potassium carbonate / tetrahydrofuran / 20 °C / Reflux
2: hydrogenchloride / ethanol / 4 h / 80 °C
View Scheme
2-chloro-5-nitropyridine
4548-45-2

2-chloro-5-nitropyridine

potassium-salt of/the/ 4-acetylamino-benzenesulfinic acid

potassium-salt of/the/ 4-acetylamino-benzenesulfinic acid

2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: K2CO3 / tetrahydrofuran / 24 h / Heating
2: TsOH / toluene / 2 h / Heating
View Scheme
2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

4-dimethylamino-benzaldehyde
100-10-7

4-dimethylamino-benzaldehyde

(Z)-3-(4-Dimethylamino-phenyl)-2-(5-nitro-pyridin-2-yl)-acrylonitrile

(Z)-3-(4-Dimethylamino-phenyl)-2-(5-nitro-pyridin-2-yl)-acrylonitrile

Conditions
ConditionsYield
With piperidine; acetic acid In toluene Heating;90%
2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

methyl iodide
74-88-4

methyl iodide

2-methyl-2-(5-nitropyridin-2-yl)-propanenitrile
1256633-31-4

2-methyl-2-(5-nitropyridin-2-yl)-propanenitrile

Conditions
ConditionsYield
Stage #1: 2-(5-nitropyridin-2-yl)acetonitrile With sodium hydride In N,N-dimethyl-formamide at -15 - -10℃; for 1h;
Stage #2: methyl iodide In N,N-dimethyl-formamide at -15 - 25℃;
83%
With potassium carbonate In acetonitrile at 20 - 40℃;48%
Stage #1: 2-(5-nitropyridin-2-yl)acetonitrile With sodium hydride In tetrahydrofuran at 0℃; for 0.5h;
Stage #2: methyl iodide In tetrahydrofuran at 20℃; for 24h;
Stage #1: 2-(5-nitropyridin-2-yl)acetonitrile With sodium hydride In tetrahydrofuran at 0℃; for 0.5h;
Stage #2: methyl iodide In tetrahydrofuran at 0 - 20℃; for 24h;
2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

2-(5-amino-2-pyridyl)acetonitrile
883993-15-5

2-(5-amino-2-pyridyl)acetonitrile

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In tetrahydrofuran at 20℃; under 7500.75 Torr; for 2h;82.8%
With hydrogenchloride; tin(ll) chloride In ethanol; water at 0 - 20℃; for 2h;74%
2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

4-cyanobenzaldehyde
105-07-7

4-cyanobenzaldehyde

4-[(Z)-2-Cyano-2-(5-nitro-pyridin-2-yl)-vinyl]-benzonitrile

4-[(Z)-2-Cyano-2-(5-nitro-pyridin-2-yl)-vinyl]-benzonitrile

Conditions
ConditionsYield
With piperidine; acetic acid In toluene Heating;71%
4-methoxy-benzaldehyde
123-11-5

4-methoxy-benzaldehyde

2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

(Z)-3-(4-Methoxy-phenyl)-2-(5-nitro-pyridin-2-yl)-acrylonitrile

(Z)-3-(4-Methoxy-phenyl)-2-(5-nitro-pyridin-2-yl)-acrylonitrile

Conditions
ConditionsYield
With piperidine; acetic acid In toluene Heating;67%
4-chlorobenzaldehyde
104-88-1

4-chlorobenzaldehyde

2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

(Z)-3-(4-Chloro-phenyl)-2-(5-nitro-pyridin-2-yl)-acrylonitrile

(Z)-3-(4-Chloro-phenyl)-2-(5-nitro-pyridin-2-yl)-acrylonitrile

Conditions
ConditionsYield
With piperidine; acetic acid In toluene Heating;56%
2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

acetonitrile
75-05-8

acetonitrile

methyl iodide
74-88-4

methyl iodide

2-methyl-2-(5-nitropyridin-2-yl)-propanenitrile
1256633-31-4

2-methyl-2-(5-nitropyridin-2-yl)-propanenitrile

Conditions
ConditionsYield
With potassium carbonate at 20 - 40℃;48%
benzaldehyde
100-52-7

benzaldehyde

2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

(Z)-2-(5-Nitro-pyridin-2-yl)-3-phenyl-acrylonitrile

(Z)-2-(5-Nitro-pyridin-2-yl)-3-phenyl-acrylonitrile

Conditions
ConditionsYield
With piperidine; acetic acid In toluene Heating;24%
2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

5-Amino-2-(2-aminoethyl)pyridine
215099-43-7

5-Amino-2-(2-aminoethyl)pyridine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 2 h / 20 °C / 7500.75 Torr
2: hydrogen; ammonium hydroxide / ethanol / 60 °C / 22502.3 Torr
View Scheme
2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

C16H23N3O3
1608095-34-6

C16H23N3O3

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 2 h / 20 °C / 7500.75 Torr
2: hydrogen; ammonium hydroxide / ethanol / 60 °C / 22502.3 Torr
3: dichloromethane / 0.08 h / Cooling with ice
View Scheme
2-(5-nitropyridin-2-yl)acetonitrile
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

C31H33N3O5
1608095-35-7

C31H33N3O5

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 2 h / 20 °C / 7500.75 Torr
2: hydrogen; ammonium hydroxide / ethanol / 60 °C / 22502.3 Torr
3: dichloromethane / 0.08 h / Cooling with ice
4: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 0.08 h / Cooling with ice
View Scheme

123846-66-2Relevant articles and documents

Synthesis of 2-azastilbene derivatives with intramolecular charge transfer

Kokars,Yanishevskii,Kampars

, p. 805 - 809 (2002)

The condensation reaction of 2-cyanomethyl-5-nitropyridine with aromatic aldehydes has been carried out with the aim of preparing 2-azastilbene derivatives having intramolecular charge transfer. The yield of the condensation products can be increased if the reaction is carried out in the medium used for obtaining the starting 2-cyanomethyl-5-nitropyridine without separating or purifying it. The electronic absorption spectra of the compounds show a charge-transfer band, the energy of which increases and the intensity falls with lowering of the electron-donor properties of the substituent in the 4-position. Introduction of the heteroatom into the acceptor part when changing from the stilbene to the 2-azastilbene system is accompanied by a decrease in the energy and increase in the intensity of the charge-transfer electronic transition.

FUSED HETEROARYLS AND THEIR USES

-

Paragraph 0146; 0148, (2013/07/31)

Provided are certain fused heteroaryls, compositions thereof and methods of use therefor.

AMINOETHYLAROMATIC COMPOUNDS SUITABLE FOR TREATING DISORDERS THAT RESPOND TO MODULATION OF THE DOPAMINE D3 RECEPTOR

-

Page/Page column 114-115, (2010/11/08)

The present invention relates to aromatic compounds of the formula (I) wherein Ar is phenyl or an aromatic 5-or 6-membered C-bound heteroaromatic radical, wherein Ar may carry 1 radical Ra and wherein Ar may also carry 1 or 2 radicals Rb; X is N or CH; E is CR6R7 or NR3;R1 is C1-C4-alkyl, C3-C4-cycloalkyl, C3-C4-cycloalkylmethyl, C3-C4-alkenyl, fluorinated Cl-C4--alkyl, fluorinated C3-C4-cycloalkyl, fluorinated C3-C 4-cycloalkylmethyl, fluorinated C3-C4--alkenyl, formyl or C1-C3-alkylcarbonyl; R1a is H, C1-C4-alkyl, C3-C4-cycloalkyl, C3-C4-cycloalkylmethyl, C3-C4-alkenyl, fluorinated C1--C4-alkyl, fluorinated C3-C4-cycloalkyl, fluorinated C 3-C4-cycloalkylmethyl, fluorinated C3--C 4-alkenyl, or R1a and R2 together are (CH 2)n with n being 2, 3 or 4, or R1a and R 2a together are (CH2)n with n being 2, 3 or 4; R2 and R2a are independently of each other H, C1-C4-alkyl or fluorinated C1-C 4-alkyl or R2a and R2 together are (CH 2)m with m being 1, 2, 3, 4 or 5; R3 is H or C1-C4-alkyl; R6, R7 independently of each other are selected from H, fluorine, C1-C4-alkyl and fluorinated C1-C4-alkyl or together form a moiety (CH2)p with p being 2, 3, 4 or 5; and the physiologically tolerated acid addition salts thereof. The invention also relates to the use of a compound of the formula (I) or a pharmaceutically acceptable salt thereof for preparing a pharmaceutical composition for the treatment of a medical disorder susceptible to treatment with a dopamine D3 receptor ligand.

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