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3-(3-CYANO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER, also known as Ethyl 3-(3-cyanophenyl)-3-oxopropanoate, is an organic compound that serves as an important intermediate in the synthesis of pharmaceuticals. It is characterized by its cyanophenyl and oxopropanoic acid ethyl ester functional groups, which contribute to its reactivity and potential applications in medicinal chemistry.
Used in Pharmaceutical Industry:
3-(3-CYANO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER is used as a synthetic intermediate for the preparation of benzamidine factor Xa inhibitors containing a vicinally-substituted heterocyclic core. These inhibitors are crucial in the discovery of novel antithrombotic agents, which are essential for the prevention and treatment of blood clot-related disorders, such as deep vein thrombosis and pulmonary embolism.

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  • 62088-13-5 Structure
  • Basic information

    1. Product Name: 3-(3-CYANO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER
    2. Synonyms: ETHYL 3-(3-CYANOPHENYL)-3-OXOPROPANOATE;3-(3-CYANO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER;3-(3-Cyanophenyl)-3-oxopropanoic acid ethyl ester;Ethyl (m-cyanobenzoyl)acetate;3-Cyano-b-oxo-benzenepropanoic acid ethyl ester
    3. CAS NO:62088-13-5
    4. Molecular Formula: C12H11NO3
    5. Molecular Weight: 217.22
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 62088-13-5.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 338 °C at 760 mmHg
    3. Flash Point: 147.4 °C
    4. Appearance: /
    5. Density: 1.19
    6. Vapor Pressure: 0.000101mmHg at 25°C
    7. Refractive Index: 1.53
    8. Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
    9. Solubility: N/A
    10. PKA: 9.57±0.46(Predicted)
    11. CAS DataBase Reference: 3-(3-CYANO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER(CAS DataBase Reference)
    12. NIST Chemistry Reference: 3-(3-CYANO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER(62088-13-5)
    13. EPA Substance Registry System: 3-(3-CYANO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER(62088-13-5)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 62088-13-5(Hazardous Substances Data)

62088-13-5 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 62088-13-5 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 6,2,0,8 and 8 respectively; the second part has 2 digits, 1 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 62088-13:
(7*6)+(6*2)+(5*0)+(4*8)+(3*8)+(2*1)+(1*3)=115
115 % 10 = 5
So 62088-13-5 is a valid CAS Registry Number.
InChI:InChI=1/C12H11NO3/c1-2-16-12(15)7-11(14)10-5-3-4-9(6-10)8-13/h3-6H,2,7H2,1H3

62088-13-5SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 16, 2017

Revision Date: Aug 16, 2017

1.Identification

1.1 GHS Product identifier

Product name ethyl 3-(3-cyanophenyl)-3-oxopropanoate

1.2 Other means of identification

Product number -
Other names ethyl 3-cyanobenzoylacetate

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:62088-13-5 SDS

62088-13-5Relevant articles and documents

One pot direct synthesis of β-ketoesters via carbonylation of aryl halides using cobalt carbonyl

Baburajan, Poongavanam,Elango, Kuppanagounder P.

supporting information, p. 3525 - 3528 (2014/06/10)

A direct method for the synthesis of β-ketoesters from aryl halides (iodide, bromide) has been described by using cobalt carbonyl as carbon monoxide source in microwave irradiation. Using this protocol, a wide variety of substituted aryl halides has been successfully converted to corresponding β-ketoesters.

DIARYL ETHER DERIVATIVES AS NOTCH SPARING GAMMA SECRETASE INHIBITORS

-

Page/Page column 16, (2011/05/05)

The invention encompasses a novel class of diaryl ether derivatives which inhibit the processing of APP by the putative ?-secretase while sparing Notch signaling pathway, and thus are useful in the treatment or prevention of Alzheimer's disease without the development of Notch inhibition mediated gastrointestinal issues. Pharmaceutical compositions and methods of use are also included.

CuSO4-catalyzed diazo decomposition in water: a practical synthesis of β-keto esters

Liao, Mingyi,Wang, Jianbo

, p. 8859 - 8861 (2007/10/03)

CuSO4 was found to be an efficient catalyst for the diazo decomposition of β-hydroxy α-diazoesters in water. 1,2-H shift occurred efficiently to give β-keto esters in high yields. No O-H bond insertion products were identified.

Synthesis and biological activity of 7-phenyl-6,9-dihydro-3H-pyrrolo[3,2-f] quinolin-9-ones: A new class of antimitotic agents devoid of aromatase activity

Gasparotto, Venusia,Castagliuolo, Ignazio,Chiarelotto, Gianfranco,Pezzi, Vincenzo,Montanaro, Daniela,Brun, Paola,Palù, Giorgio,Viola, Giampietro,Ferlin, Maria Grazia

, p. 1910 - 1915 (2007/10/03)

The newly synthesized 7-phenyl-3H-pyrrolo[3,2-f]quinolinones 16-26 and previously 27 and 28 were assayed for their in vitro antiproliferative activity on tumor cell lines, and the lead compound 16 in vivo on a singenic hepatocellular carcinoma in Balb/c m

OXYGEN OR SULFUR CONTAINING 5-MEMBERED HETEROAROMATICS AS FACTOR Xa INHIBITORS

-

, (2008/06/13)

The present application describes oxygen and sulfur containing heteroaromatics and derivatives thereof of formula (I), or pharmaceutically acceptable salt or prodrug forms thereof, wherein J is O or S and D may be C(=NH)NH2, which are useful as inhibitors of factor Xa.

Synthesis and SAR of benzamidine factor Xa inhibitors containing a vicinally-substituted heterocyclic core

Fevig, John M.,Pinto, Donald J.,Han, Qi,Quan, Mimi L.,Pruitt, James R.,Jacobson, Irina C.,Galemmo, Jr, Robert A.,Wang, Shuaige,Orwat, Michael J.,Bostrom, Lori L.,Knabb, Robert M.,Wong, Pancras C.,Lam, Patrick Y.S.,Wexler, Ruth R.

, p. 641 - 645 (2007/10/03)

The selective inhibition of coagulation factor Xa has emerged as an attractive strategy for the discovery of novel antithrombotic agents. Here we describe highly potent benzamidine factor Xa inhibitors based on a vicinally-substituted, heterocyclic core.

Phenyl-isoxazoles as factor XA Inhibitors

-

, (2008/06/13)

The present application describes oxygen and sulfur containing heteroaromatics and derivatives thereof of formula or pharmaceutically acceptable salt or prodrug forms thereof, wherein J is O or S and D may be C(=NH)NH2, which are useful as inhibitors of factor Xa.

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