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ISONICOTINIC ACID PHENYL ESTER, with the chemical formula C13H11NO2, is an organic compound derived from isonicotinic acid. It is a versatile and reactive building block in the synthesis of pharmaceutical compounds, playing a crucial role in the production of various drugs and active pharmaceutical ingredients. Its applications extend beyond the pharmaceutical industry, as it also serves as a reagent in organic synthesis and an intermediate in the production of agricultural chemicals.

94-00-8

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94-00-8 Usage

Uses

Used in Pharmaceutical Industry:
ISONICOTINIC ACID PHENYL ESTER is used as a key building block for the synthesis of various pharmaceutical compounds. Its unique chemical structure allows it to be incorporated into the development of new drugs, contributing to the advancement of medical treatments.
Used in Organic Synthesis:
In the field of organic synthesis, ISONICOTINIC ACID PHENYL ESTER serves as a valuable reagent. Its reactivity enables chemists to create a wide range of organic compounds, expanding the scope of chemical research and development.
Used in Agricultural Chemical Production:
ISONICOTINIC ACID PHENYL ESTER is utilized as an intermediate in the production of agricultural chemicals. Its presence in the synthesis process helps create effective and efficient products for agricultural applications, supporting crop protection and enhancement.

Check Digit Verification of cas no

The CAS Registry Mumber 94-00-8 includes 5 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 2 digits, 9 and 4 respectively; the second part has 2 digits, 0 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 94-00:
(4*9)+(3*4)+(2*0)+(1*0)=48
48 % 10 = 8
So 94-00-8 is a valid CAS Registry Number.

94-00-8SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name Phenyl Isonicotinate

1.2 Other means of identification

Product number -
Other names phenyl pyridine-4-carboxylate

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:94-00-8 SDS

94-00-8Relevant academic research and scientific papers

Hydrogen-bond-assisted transition-metal-free catalytic transformation of amides to esters

Huang, Changyu,Li, Jinpeng,Wang, Jiaquan,Zheng, Qingshu,Li, Zhenhua,Tu, Tao

, p. 66 - 71 (2020/11/18)

The amide C-N cleavage has drawn a broad interest in synthetic chemistry, biological process and pharmaceutical industry. Transition-metal, luxury ligand or excess base were always vital to the transformation. Here, we developed a transition-metal-free hydrogen-bond-assisted esterification of amides with only catalytic amount of base. The proposed crucial role of hydrogen bonding for assisting esterification was supported by control experiments, density functional theory (DFT) calculations and kinetic studies. Besides broad substrate scopes and excellent functional groups tolerance, this base-catalyzed protocol complements the conventional transition-metal-catalyzed esterification of amides and provides a new pathway to catalytic cleavage of amide C-N bonds for organic synthesis and pharmaceutical industry. [Figure not available: see fulltext.]

Designing heterocyclic chalcones, benzoyl/sulfonyl hydrazones: An insight into their biological activities and molecular docking study

?ztürk, Mehmet,Demirta?, Ibrahim,Iyido?an, Ay?egül Karakü?ük,Kur?un Aktar, Bedriye Seda,Oru?-Emre, Emine El?in,S?cak, Yusuf,Tok, Tu?ba Ta?k?n,Ya?l?o?lu, Ayse ?ahin

, (2020/03/25)

The aim of this study is to investigate the antioxidant, anticholinesterase and the antiproliferative activities of some chalcones, benzoyl and sulfonyl hydrazones. The antioxidant activity was studied by way of four complimentary assays and the anticholinesterase activity was studied using the Ellman method. The antiproliferative activity of the compounds was determined using a BrdU cell proliferation ELISA assay. Compound 32 (IC50: 15.58 ± 0.01 μg/mL) against the brain (C6) and 29 (IC50: 5.02 ± 0.05 μg/mL) against cervical (HeLa) cancer cell lines exhibited higher antiproliferative activity than the other compounds. Two sulfonyl hydrazone derivatives 45 and 47 exhibited very good antioxidant activity. The results of anticholinesterase activity indicated that nine compounds 3, 8, 10, 14, 24, 25, 27, 38, and 45 significantly inhibited acetylcholinesterase enzymes and thirty-three compounds 1–4, 7–14, 22–28, 32–41, 44–47 inhibited butyrylcholinesterase enzymes (BChE) more than galantamine. In addition, virtual screening methods based on ligand 45 having the best activity against BChE was used to define new human BChE inhibitors. The interactions of ligand 8 against acetylcholinesterase (AChE) were also examined. Important key residues were determined and visualized on completion of the methodology. All calculations indicated the suitability of use of the molecular docking approach for understanding interaction mechanisms and crucial fragments of novel hit compounds such as the potential lead AChE and BChE inhibitor candidates.

Design and Bioevaluation of Novel Hydrazide-Hydrazones Derived from 4-Acetyl-N-Substituted Benzenesulfonamide

?ztürk, M.,Bozkurt, E.,Iyido?an, A. Karakü?ük,Oru?-Emre, E. E.,S?cak, Y.

, p. 702 - 714 (2020/10/29)

Abstract: In this research, a series of hydrazine-hydrazone derivatives (Ia–g), (IIa–h) were synthesized to discover new antioxidant and anticholinesterase agents. The structures of synthesized compounds were characterized by spectroscopic data using UV, IR, 1H, 13C NMR, mass spectroscopy, and elemental analysis. The bio-evaluation of the synthesized compounds (Ia–g), (IIa–h) were evaluated according to in vitro activity assays. The results of β-carotene/linoleic acid assay showed that among the synthesized compounds, the (Ib), (Ie), (IIb–IIe), and (IIh) compound exhibited higher activity for the lipid peroxidation inhibitory activity. In the DPPH free scavenging activity and the cation radical scavenging activity in ABTS?+ activity, compound (IIb) was found to be more active. In the CUPRAC reduced power assay, the A0.5 values of all synthesized compounds were better than α-TOC. In AChE assay, compound (IIb) exhibited the most activity with IC50 = 11.12 ± 0.74 μM, while the compounds (Ib–g) and (IIb–h), exhibited excellent activity than the positive standard galantamine (IC50 = 46.06 ± 0.10 μM) in the BChE assay.

Method of coupling, and the coupling method using the aromatic group-substituted heterocyclic compound

-

Paragraph 0202-0207, (2020/09/17)

Provided is an easy method (coupling method) capable of easily synthesizing a compound group in which aromatic molecules and aromatic molecules are coupled, a compound group in which aromatic molecules and alkene molecules are coupled, and the like without producing halogen waste and without the need to use scarce and expensive palladium. A compound (A) shown by general formula (A): Ar-H and a compound (B1) shown by general formula (B1): RaOCO-Ar', a compound (B2) shown by general formula (B2): RbCH=C(Ar")2, or a compound (B3) shown by general formula (B3): RcOCOCH=C(Ar")2 are reacted in the presence of a nickel compound.

Nickel-Catalyzed Decarbonylative Coupling of Aryl Esters and Arylboronic Acids

Laberge, Nicole A.,Love, Jennifer A.

supporting information, p. 5546 - 5553 (2015/09/01)

A variety of functionalized biaryls can be accessed by coupling aryl and heteroaryl esters with boronic acids in Suzuki-Miyaura-type decarbonylative cross-coupling catalyzed by an affordable catalyst system composed of Ni(cod)2 and PCy3. The methodology is tolerant of a variety of functional groups and presents an attractive alternative to the use of palladium catalysis currently used in industry to acquire such bis(hetero)aryls, but also reveals challenges associated with nickel catalysis of esters in cross-coupling chemistry.

Decarbonylative C-H coupling of azoles and aryl esters: Unprecedented nickel catalysis and application to the synthesis of muscoride A

Amaike, Kazuma,Muto, Kei,Yamaguchi, Junichiro,Itami, Kenichiro

, p. 13573 - 13576 (2012/10/08)

A nickel-catalyzed decarbonylative C-H biaryl coupling of azoles and aryl esters is described. The newly developed catalytic system does not require the use of expensive metal catalysts or silver- or copper-based stoichiometric oxidants. We have successfully applied this new C-H arylation reaction to a convergent formal synthesis of muscoride A.

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