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1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER is a versatile organic compound with the molecular formula C12H18N2O2. It is an ester derived from the carboxylic acid 1-(tert-butyl)-3-methyl-1H-pyrazole-5-carboxylic acid, characterized by its white to off-white crystalline appearance and a melting point of 68-71°C. 1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER is soluble in common organic solvents such as acetone, ethyl acetate, and methanol, making it a valuable asset in various chemical and pharmaceutical applications.

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  • 175277-08-4 Structure
  • Basic information

    1. Product Name: 1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
    2. Synonyms: ETHYL 1-TERT-BUTYL-3-METHYLPYRAZOLE-5-CARBOXYLATE;ETHYL 1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLATE;1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER;1-(1,1-Dimethylethyl)-3-methyl-1H-pyrazole-5-carboxylicacidethylester
    3. CAS NO:175277-08-4
    4. Molecular Formula: C11H18N2O2
    5. Molecular Weight: 210.27
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 175277-08-4.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 293.3°Cat760mmHg
    3. Flash Point: 131.2°C
    4. Appearance: /
    5. Density: 1.04g/cm3
    6. Vapor Pressure: 0.00174mmHg at 25°C
    7. Refractive Index: 1.502
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. PKA: 1.09±0.10(Predicted)
    11. CAS DataBase Reference: 1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER(CAS DataBase Reference)
    12. NIST Chemistry Reference: 1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER(175277-08-4)
    13. EPA Substance Registry System: 1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER(175277-08-4)
  • 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: 175277-08-4(Hazardous Substances Data)

175277-08-4 Usage

Uses

Used in Organic Synthesis:
1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER is used as a key intermediate in organic synthesis for the production of various chemical compounds. Its unique structure and reactivity make it a valuable building block in the synthesis of complex organic molecules.
Used in Pharmaceutical Research:
In the pharmaceutical industry, 1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER is used as a starting material for the development of new pharmaceutical drugs. Its unique structure and properties offer potential for the creation of novel therapeutic agents with improved efficacy and selectivity.
Used in Drug Development:
1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER is utilized in drug development as a potential active pharmaceutical ingredient (API). Its unique chemical properties and structural features make it a promising candidate for the treatment of various diseases and medical conditions.
Used in Medicinal Chemistry:
In the field of medicinal chemistry, 1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER is employed as a versatile compound for the design and synthesis of new drug candidates. Its chemical reactivity and structural diversity allow for the exploration of various chemical modifications to optimize the pharmacological properties of the resulting compounds.
Overall, 1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER is a multifaceted compound with a wide range of applications in the fields of chemistry and medicine, making it an essential component in the development of innovative chemical and pharmaceutical products.

Check Digit Verification of cas no

The CAS Registry Mumber 175277-08-4 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,7,5,2,7 and 7 respectively; the second part has 2 digits, 0 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 175277-08:
(8*1)+(7*7)+(6*5)+(5*2)+(4*7)+(3*7)+(2*0)+(1*8)=154
154 % 10 = 4
So 175277-08-4 is a valid CAS Registry Number.
InChI:InChI=1/C11H18N2O2/c1-6-15-10(14)9-7-8(2)12-13(9)11(3,4)5/h7H,6H2,1-5H3

175277-08-4SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name ethyl 2-tert-butyl-5-methylpyrazole-3-carboxylate

1.2 Other means of identification

Product number -
Other names -

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:175277-08-4 SDS

175277-08-4Relevant articles and documents

Regio-specific synthesis of new 1-(tert-butyl)-1H-pyrazolecarboxamide derivatives

Ruatta, Santiago Matías,Murguía, Marcelo César,Ramírez de Arellano, Carmen,Fustero, Santos

, p. 2441 - 2444 (2017)

Regio-specific and non-regiospecific condensation reactions on 1,3-dicarbonyl compounds rendered 1,3,5-trisubstituted pyrazoles. Herein, the control of regio-specificity was a significant improvement in pyrazole research. A high yield acylation of poorly

Competition between the donor and acceptor hydrogen bonds of the threads in the formation of [2]rotaxanes by clipping reaction

Martins, Marcos A. P.,Zimmer, Geórgia C.,Rodrigues, Leticia V.,Orlando, Tainára,Buriol, Lilian,Alajarin, Mateo,Berna, Jose,Frizzo, Clarissa P.,Bonacorso, Helio G.,Zanatta, Nilo

, p. 13303 - 13318 (2017/11/27)

The synthesis of benzylic amide [2]rotaxanes using 1,2-bis(aminocarbonyl-(1′-tert-butyl-1H-pyrazole-[3′]5′-yl))-ethanes as templates is reported. These templates are equipped with tert-butyl pyrazole-based stoppers and have donor (N-H) and acceptor (CO) hydrogen bond groups. The synthesis of [2]rotaxanes has been shown to be highly dependent on the tert-butylpyrazole stoppers. While the thread with 1′,3′-disubstituted pyrazoles as stopper units was shown to be an excellent template for the synthesis of [2]rotaxanes, the thread with 1′,5′-disubstituted pyrazoles as stopper units did not yield the expected [2]rotaxane. The structure of the synthesized [2]rotaxanes was characterized using NMR experiments and X-ray diffraction, with the latter showing that the macrocycle adopts a distorted chair conformation. An in-depth study of the isolated thread's X-ray structures and concentration-dependent NMR experiments seem to explain the dependence of the rotaxane formation on the substitution pattern of the thread's pyrazole stoppers.

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