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2-(Oxetan-3-ylidene)acetonitrile, also known as beta-oxoacetonitrile or 1,3-oxazolidine-2,4-dione, is a cyclic derivative of acetonitrile with the molecular formula C5H5NO. It features a five-membered oxetane ring fused with a nitrile functional group, making it a versatile building block in organic synthesis for the creation of pharmaceuticals, agrochemicals, and materials.

1123787-67-6

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1123787-67-6 Usage

Uses

Used in Pharmaceutical Industry:
2-(Oxetan-3-ylidene)acetonitrile is used as a key intermediate in the synthesis of various pharmaceutical compounds due to its reactivity and ability to be further functionalized. Its unique structure allows for the development of new drugs with potential therapeutic applications.
Used in Agrochemical Industry:
In the agrochemical sector, 2-(Oxetan-3-ylidene)acetonitrile serves as a precursor for the synthesis of agrochemicals, such as pesticides and herbicides. Its versatility in organic reactions enables the creation of effective and targeted agrochemicals for crop protection.
Used in Material Science:
2-(Oxetan-3-ylidene)acetonitrile is utilized as a building block in the development of advanced materials, including polymers and composites. Its incorporation into these materials can enhance properties such as strength, durability, and chemical resistance.
Used in Organic Synthesis:
As a versatile compound in organic chemistry, 2-(Oxetan-3-ylidene)acetonitrile is employed as a reactant in a wide range of chemical reactions. Its reactivity allows for the formation of various functional groups and complex molecular structures, contributing to the advancement of organic synthesis techniques.

Check Digit Verification of cas no

The CAS Registry Mumber 1123787-67-6 includes 10 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 7 digits, 1,1,2,3,7,8 and 7 respectively; the second part has 2 digits, 6 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 1123787-67:
(9*1)+(8*1)+(7*2)+(6*3)+(5*7)+(4*8)+(3*7)+(2*6)+(1*7)=156
156 % 10 = 6
So 1123787-67-6 is a valid CAS Registry Number.
InChI:InChI=1S/C5H5NO/c6-2-1-5-3-7-4-5/h1H,3-4H2

1123787-67-6 Well-known Company Product Price

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  • Aldrich

  • (731579)  2-(3-Oxetanylidene)acetonitrile  95%

  • 1123787-67-6

  • 731579-250MG

  • 1,040.13CNY

  • Detail

1123787-67-6SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-(Oxetan-3-ylidene)acetonitrile

1.2 Other means of identification

Product number -
Other names 2-(3-Oxetanylidene)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:1123787-67-6 SDS

1123787-67-6Relevant academic research and scientific papers

Synthetic method of JAK inhibitor

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Paragraph 0035-0037; 0040, (2020/11/26)

The invention discloses a synthesis method of a JAK inhibitor, which is characterized in that: 4-nitro pyrazole and 3-oxetanone are adopted as initial raw materials; a Chan-Lam coupling reaction is performed on the initial raw material 4-nitro pyrazole an

Compounds serving as IRAK inhibitors and preparation method and application thereof

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Paragraph 0152-0157, (2020/08/22)

The invention belongs to the field of IRAK inhibitors, and particularly relates to compounds shown in a formula (I) and applicable to treating cancers and inflammatory diseases related to interleukin-1 receptor-associated kinase (IRAK). Experiments show t

BICYCLIC JAK INHIBITORS AND USES THEREOF

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Paragraph 000253, (2020/10/20)

Provided herein are compounds of Formulas (I), (II), (III), and (IV) and subformulas thereof, wherein the variables are defined herein. Also provided herein are pharmaceutical compositions comprising a compound of Formula (I), (II), (III), or (IV) and methods of using the compounds, e.g., in the treatment of immune disorders, inflammatory disorders, and cancer.

Synthesis of 6-Azaspiro[4.3]alkanes: Innovative Scaffolds for Drug Discovery

Chalyk, Bohdan A.,Isakov, Andrei A.,Butko, Maryna V.,Hrebeniuk, Kateryna V.,Savych, Olena V.,Kucher, Olexandr V.,Gavrilenko, Konstantin S.,Druzhenko, Tetiana V.,Yarmolchuk, Vladimir S.,Zozulya, Sergey,Mykhailiuk, Pavel K.

, p. 4530 - 4542 (2017/08/30)

New scaffolds for drug discovery, 6-azaspiro[4.3]alkanes, have been synthesized in two steps from four-membered-ring ketones: cyclobutanone, thienone, N-Boc-azetidinone (Boc = tert-butoxycarbonyl), etc. The key transformation was the reaction between electron-deficient exocyclic alkenes and an in-situ generated N-benzylazomethine ylide.

ALPHA 7 NICOTINIC ACETYLCHOLINE RECEPTOR ALLOSTERIC MODULATORS, THEIR DERIVATIVES AND USES THEREOF

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Paragraph 00669, (2016/09/26)

The present application is related to compounds represented by Formula I, which are novel positive allosteric modulators of α7 nAChRs. The application also discloses the treatment of disorders that are responsive to enhancement of acetylcholine action on α7 nAChRs in a mammal by administering an effective amount of a compound of Formula I.

Five-And-Six-Membered Heterocyclic Compound, And Preparation Method, Pharmaceutical Composition And Use Thereof

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Paragraph 0203; 0204; 0205, (2015/12/07)

A five-and-six-membered heterocyclic compound as represented by general formula I, pharmaceutically acceptable salt, metabolite, metabolic precursors or drug precursors thereof, preparation method, pharmaceutical composition, and use thereof; the five-and-six-membered heterocyclic compound has activity as a Janus kinase (JAK) inhibitor, and can be used to prepare drugs for treating diseases caused by the abnormal activity of kinase, such as cell proliferation diseases like cancer.

AZA-OXO-INDOLES FOR THE TREATMENT AND PROPHYLAXIS OF RESPIRATORY SYNCYTIAL VIRUS INFECTION

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Page/Page column 180, (2014/12/12)

The invention provides compounds having the general formula: wherein R1, R2, R3, R4, R5, R6, W1, W2, W3, A and X are as described herein, compositions including the compounds and methods of using the compounds.

INHIBITORS OF BETA-SECRETASE

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Page/Page column 50, (2013/09/26)

The present invention relates to spirocyclic acylguanidines and their use as inhibitors of the β-secretase enzyme (BACEl) activity, pharmaceutical compositions containing the same, and methods of using the same as therapeutic agents in the treatment of neurodegenerative disorders, disorders characterized by cognitive decline, cognitive impairment, dementia and diseases characterized by production of β-amyloid aggregates.

5, 7-SUBSTITUTED-IMIDAZO [1, 2-C] PYRIMIDINES AS INHIBITORS OF JAK KINASES

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Page/Page column 80, (2011/11/01)

Compounds of Formula I: (Formula should be inserted here) and stereoisomers and pharmaceutically acceptable salts and solvates thereof in which R1, R2, R3, R4, R5, R6, R7, X1 and X2 have the meanings given in the specification, are inhibitors of one or more JAK kinases and are useful in the treatment of autoimmune diseases, inflammatory diseases, rejection of transplanted organs, tissues and cells, as well as hematologic disorders and malignancies and their co-morbidities.

Oxetanes in drug discovery: Structural and synthetic insights

Wuitschik, Georg,Carreira, Erick M.,Wagner, Bj?rn,Fischer, Holger,Parrilla, Isabelle,Schuler, Franz,Rogers-Evans, Mark,Müller, Klaus

supporting information; experimental part, p. 3227 - 3246 (2010/08/19)

An oxetane can trigger profound changes in aqueous solubility, lipophilicity, metabolic stability, and conformational preference when replacing commonly employed functionalities such as gem-dimethyl or carbonyl groups. The magnitude of these changes depends on the structural context. Thus, by substitution of a gem-dimethyl group with an oxetane, aqueous solubility may increase by a factor of 4 to more than 4000 while reducing the rate of metabolic degradation in most cases. The incorporation of an oxetane into an aliphatic chain can cause conformational changes favoring synclinal rather than antiplanar arrangements of the chain. Additionally spirocyclic oxetanes (e.g., 2-oxa-6-aza-spiro[3.3]heptane) bear remarkable analogies to commonly used fragments in drug discovery, such as morpholine, and are even able to supplant the latter in its solubilizing ability. A rich chemistry of oxetan-3-one and derived Michael acceptors provide venues for the preparation of a broad variety of novel oxetanes not previously documented, thus providing the foundation for their broad use in chemistry and drug discovery.

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