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3-(2-Cyanopropan-2-yl)benzoic acid is a chemical compound characterized by the molecular formula C12H13NO2. It is a derivative of benzoic acids, a class of compounds widely recognized for their preservative properties in food and cosmetic products. This particular compound is distinguished by the presence of a cyanopropan-2-yl group attached to the benzoic acid structure, which may confer unique properties and potential applications in various fields such as pharmaceuticals and agrochemicals. Further research is essential to explore its full potential and understand its properties comprehensively.

872091-00-4

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872091-00-4 Usage

Uses

Used in Pharmaceutical Industry:
3-(2-Cyanopropan-2-yl)benzoic acid is used as a chemical intermediate for the synthesis of various pharmaceutical compounds. Its unique structure, including the cyano group, may offer specific reactivity or binding properties that are valuable in the development of new drugs.
Used in Agrochemical Industry:
In the agrochemical sector, 3-(2-Cyanopropan-2-yl)benzoic acid is utilized as a building block for the creation of novel agrochemicals. Its potential role in the synthesis of pesticides or other agricultural chemicals could contribute to more effective and targeted pest control solutions.
Used in Research and Development:
3-(2-Cyanopropan-2-yl)benzoic acid serves as a subject of study in research and development labs. Scientists may investigate its chemical properties, reactivity, and potential interactions with biological systems to uncover new applications and understand its behavior in various chemical contexts.

Check Digit Verification of cas no

The CAS Registry Mumber 872091-00-4 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 8,7,2,0,9 and 1 respectively; the second part has 2 digits, 0 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 872091-00:
(8*8)+(7*7)+(6*2)+(5*0)+(4*9)+(3*1)+(2*0)+(1*0)=164
164 % 10 = 4
So 872091-00-4 is a valid CAS Registry Number.

872091-00-4SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-(2-cyanopropan-2-yl)benzoic acid

1.2 Other means of identification

Product number -
Other names QC-3664

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:872091-00-4 SDS

872091-00-4Relevant academic research and scientific papers

COMPOUNDS AND USES THEREOF

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Page/Page column 147-148; 211, (2021/08/06)

The present disclosure features compounds useful for the treatment of BAF complex-related disorders.

BIARYL AMIDE COMPOUNDS AS KINASE INHIBITORS

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Paragraph 0182; 0185, (2014/09/29)

The present invention provides compounds of Formula (I) as described herein, and salts thereof, and therapeutic uses of these compounds for treatment of disorders associated with Raf kinase activity. The invention further provides pharmaceutical compositions comprising these compounds, and compositions comprising these compounds and a therapeutic co-agent.

THIENO (2, 3B) PYRAZINE COMPOUNDS AS B-RAF INHIBITORS

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Paragraph 0106, (2013/04/10)

The invention relates to compounds according to general Formula (I) or a pharmaceutically acceptable salt thereof. The compounds can be used for the treatment of cancer.

Design and synthesis of novel DFG-Out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors. 1. Exploration of [5,6]-fused bicyclic scaffolds

Okaniwa, Masanori,Hirose, Masaaki,Imada, Takashi,Ohashi, Tomohiro,Hayashi, Youko,Miyazaki, Tohru,Arita, Takeo,Yabuki, Masato,Kakoi, Kazuyo,Kato, Juran,Takagi, Terufumi,Kawamoto, Tomohiro,Yao, Shuhei,Sumita, Akihiko,Tsutsumi, Shunichirou,Tottori, Tsuneaki,Oki, Hideyuki,Sang, Bi-Ching,Yano, Jason,Aertgeerts, Kathleen,Yoshida, Sei,Ishikawa, Tomoyasu

experimental part, p. 3452 - 3478 (2012/06/17)

To develop RAF/VEGFR2 inhibitors that bind to the inactive DFG-out conformation, we conducted structure-based drug design using the X-ray cocrystal structures of BRAF, starting from an imidazo[1,2-b]pyridazine derivative. We designed various [5,6]-fused bicyclic scaffolds (ring A, 1-6) possessing an anilide group that forms two hydrogen bond interactions with Cys532. Stabilizing the planarity of this anilide and the nitrogen atom on the six-membered ring of the scaffold was critical for enhancing BRAF inhibition. The selected [1,3]thiazolo[5,4-b]pyridine derivative 6d showed potent inhibitory activity in both BRAF and VEGFR2. Solid dispersion formulation of 6d (6d-SD) maximized its oral absorption in rats and showed significant suppression of ERK1/2 phosphorylation in an A375 melanoma xenograft model in rats by single administration. Tumor regression (T/C = -7.0%) in twice-daily repetitive studies at a dose of 50 mg/kg in rats confirmed that 6d is a promising RAF/VEGFR2 inhibitor showing potent anticancer activity.

THIENO (2, 3B) PYRAZINE COMPOUNDS AS B - RAF INHIBITORS

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Page/Page column 26, (2011/12/14)

The invention relates to compounds according to general Formula (I) or a pharmaceutically acceptable salt thereof. The compounds can be used for the treatment of cancer.

HETEROCYCLIC COMPOUND AND USE THEREOF

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Page/Page column 72; 111; 115, (2010/06/11)

Disclosed is a heterocyclic compound having a strong Raf inhibitory activity. Specifically disclosed is a compound represented by the formula (I), (II) or (III) below, or a salt thereof. (In the formulae, the symbols are as defined in the description.)

CYCLYLAMINE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS

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Page/Page column 12, (2009/10/31)

Methods and compounds effective in ameliorating conditions characterized by unwanted calcium channel activity, particularly unwanted N-type and/or T-type calcium channel activity are disclosed. Specifically, a series of compounds of substituted or unsubstituted cyclylamine derivatives as shown in formulas (1).

QUINAZOLINONE DERIVATIVES HAVING B-RAF INHIBITORY ACTIVITY

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Page/Page column 12, (2009/07/17)

The invention relates to chemical compounds of the formula (I) or pharmaceutically acceptable salts thereof, which possess B Raf inhibitory activity and are accordingly useful for their anti cancer activity and thus in methods of treatment of the human or animal body. The invention also relates to processes for the manufacture of said chemical compounds, to pharmaceutical compositions containing them and to their use in the manufacture of medicaments of use in the production of an anti-cancer effect in a warm blooded animal such as man.

Identification of amidoheteroaryls as potent inhibitors of mutant (V600E) B-Raf kinase with in vivo activity

Lyne, Paul D.,Aquila, Brian,Cook, Donald J.,Dakin, Les A.,Ezhuthachan, Jay,Ioannidis, Stephanos,Pontz, Timothy,Su, Mei,Ye, Qing,Zheng, Xiaolan,Block, Michael H.,Cowen, Scott,Deegan, Tracy L.,Lee, John W.,Scott, David A.,Custeau, Dominique,Drew, Lisa,Poondru, Srinivasu,Shen, Minhui,Wu, Allan

scheme or table, p. 1026 - 1029 (2009/08/15)

A series of amidoheteroaryl compounds were designed and synthesized as inhibitors of B-Raf kinase. Several compounds from the series show excellent potency in biochemical, phenotypic and mode of action cellular assays. Potent examples from the series have also demonstrated good plasma exposure following an oral dose in rodents and activity against the Ras-Raf pathway in tumor bearing mice.

HETEROARYL DERIVATIVES AS PROTEIN KINASE INHIBITORS

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Page/Page column 46, (2010/11/30)

Objects of the present invention are the compounds of formula I their pharmaceutically acceptable salts, enantiomeric forms, diastereoisomers and racemates, the preparation of the above-mentioned compounds, medicaments containing them and their manufacture, as well as the use of the above-mentioned compounds in the control or prevention of illnesses such as cancer.

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