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Methyl isonipecotate, also known as 4-piperidinecarboxylic acid methyl ester, is a colorless liquid that can be obtained by the reduction of methyl isonicotinate in methanol with ruthenium at 100-150°C. It is an ester derivative of 4-piperidinecarboxylic acid and serves as a versatile reactant in the synthesis of various biologically active compounds.

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  • 2971-79-1 Structure
  • Basic information

    1. Product Name: Methyl isonipecotate
    2. Synonyms: METHYL PIPERIDINE-4-CARBOXYLATE;METHYL ISONIPECOTATE;METHYL 4-PIPERIDINECARBOXYLATE;ISONIPECOTIC ACID, METHYL AND ETHYL ESTERS;4-PIPERDINECARBOXYLIC ACID, METHYL ESTER;4-PIPERIDINECARBOXYLIC ACID METHYL ESTER;Isonipecotic acid methyl ester;Methyl Piperidinecarboxylate
    3. CAS NO:2971-79-1
    4. Molecular Formula: C7H13NO2
    5. Molecular Weight: 143.18
    6. EINECS: 1592732-453-0
    7. Product Categories: pharmacetical;Piperidine;Heterocycles;Intermediates;Miscellaneous Reagents
    8. Mol File: 2971-79-1.mol
    9. Article Data: 22
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 85-90°C
    3. Flash Point: 192°F
    4. Appearance: Colorless to yellow/Liquid
    5. Density: 1.06
    6. Vapor Pressure: 0.457mmHg at 25°C
    7. Refractive Index: 1.465
    8. Storage Temp.: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
    9. Solubility: Chloroform
    10. PKA: 9.78±0.10(Predicted)
    11. Water Solubility: Slightly soluble in water.
    12. CAS DataBase Reference: Methyl isonipecotate(CAS DataBase Reference)
    13. NIST Chemistry Reference: Methyl isonipecotate(2971-79-1)
    14. EPA Substance Registry System: Methyl isonipecotate(2971-79-1)
  • Safety Data

    1. Hazard Codes: Xi
    2. Statements: 36/37/38
    3. Safety Statements: 26-36
    4. RIDADR: 3267
    5. WGK Germany: 3
    6. RTECS:
    7. HazardClass: N/A
    8. PackingGroup: N/A
    9. Hazardous Substances Data: 2971-79-1(Hazardous Substances Data)

2971-79-1 Usage

Uses

Used in Pharmaceutical Industry:
Methyl isonipecotate is used as a reactant for the synthesis of antitubercular agents, aminopyrazine inhibitors, orally available naphthyridine protein kinase D inhibitors, and a scalable catalyst from asymmetric hydrogenation of sterically demanding aryl enamide. It plays a crucial role in the development of new drugs for the treatment of tuberculosis, neurological disorders, and other diseases.
Used in Chemical Synthesis:
Methyl isonipecotate is used as a reagent in the organic synthesis of neurochemicals, antibacterials, and other biologically active compounds. Its versatile chemical properties make it a valuable component in the creation of various pharmaceuticals and chemicals with potential therapeutic applications.
Used in Enzyme Inhibition Research:
Methyl isonipecotate may be used for the synthesis of a series of potent non-urea soluble epoxide hydrolase (sEH) inhibitors via high throughput screens. These inhibitors can be valuable tools in studying the role of sEH in various biological processes and may lead to the development of new treatments for diseases associated with sEH dysregulation.

Check Digit Verification of cas no

The CAS Registry Mumber 2971-79-1 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 2,9,7 and 1 respectively; the second part has 2 digits, 7 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 2971-79:
(6*2)+(5*9)+(4*7)+(3*1)+(2*7)+(1*9)=111
111 % 10 = 1
So 2971-79-1 is a valid CAS Registry Number.
InChI:InChI=1/C7H13NO2/c1-10-7(9)6-2-4-8-5-3-6/h6,8H,2-5H2,1H3

2971-79-1 Well-known Company Product Price

  • Brand
  • (Code)Product description
  • CAS number
  • Packaging
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  • TCI America

  • (M2075)  Methyl 4-Piperidinecarboxylate  >98.0%(T)

  • 2971-79-1

  • 5g

  • 350.00CNY

  • Detail
  • TCI America

  • (M2075)  Methyl 4-Piperidinecarboxylate  >98.0%(T)

  • 2971-79-1

  • 25g

  • 990.00CNY

  • Detail
  • Alfa Aesar

  • (H61754)  Methyl piperidine-4-carboxylate, 98%   

  • 2971-79-1

  • 25g

  • 297.0CNY

  • Detail
  • Alfa Aesar

  • (H61754)  Methyl piperidine-4-carboxylate, 98%   

  • 2971-79-1

  • 100g

  • 1066.0CNY

  • Detail
  • Aldrich

  • (463485)  Methylisonipecotate  technical grade

  • 2971-79-1

  • 463485-25ML

  • 456.30CNY

  • Detail
  • Aldrich

  • (463485)  Methylisonipecotate  technical grade

  • 2971-79-1

  • 463485-100ML

  • 1,320.93CNY

  • Detail

2971-79-1SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 11, 2017

Revision Date: Aug 11, 2017

1.Identification

1.1 GHS Product identifier

Product name METHYL 4-PIPERIDINECARBOXYLATE

1.2 Other means of identification

Product number -
Other names methyl isonipicotate

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:2971-79-1 SDS

2971-79-1Relevant articles and documents

The face selectivity of 1,3-dipolar cycloaddition reactions of 4-butyloxycarbonyl-3,4,5,6-tetrahydropyridine 1-oxide

Alsbaiee, Alaaeddin,Ali, Shaikh A.

, p. 6635 - 6644 (2008)

A study of the stereo- and face selectivity of the cycloaddition reactions of a series of mono- and disubstituted alkenes with 4-butyloxycarbonyl-3,4,5,6-tetrahydropyridine 1-oxide has been carried out. Rate constants for the cycloaddition of the nitrone

Beyond Basicity: Discovery of Nonbasic DENV-2 Protease Inhibitors with Potent Activity in Cell Culture

Kühl, Nikos,Leuthold, Mila M.,Behnam, Mira A. M.,Klein, Christian D.

supporting information, p. 4567 - 4587 (2021/05/06)

The viral serine protease NS2B-NS3 is one of the promising targets for drug discovery against dengue virus and other flaviviruses. The molecular recognition preferences of the protease favor basic, positively charged moieties as substrates and inhibitors, which leads to pharmacokinetic liabilities and off-target interactions with host proteases such as thrombin. We here present the results of efforts that were aimed specifically at the discovery and development of noncharged, small-molecular inhibitors of the flaviviral proteases. A key factor in the discovery of these compounds was a cellular reporter gene assay for the dengue protease, the DENV2proHeLa system. Extensive structure-activity relationship explorations resulted in novel benzamide derivatives with submicromolar activities in viral replication assays (EC50 0.24 μM), selectivity against off-target proteases, and negligible cytotoxicity. This structural class has increased drug-likeness compared to most of the previously published active-site-directed flaviviral protease inhibitors and includes promising candidates for further preclinical development.

Design, synthesis and anticancer activities of novel dual poly(ADP-ribose) polymerase-1/histone deacetylase-1 inhibitors

Liao, Chenzhong,Tian, Yongbin,Xie, Zhouling

supporting information, (2020/02/27)

Currently, synergistic inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) and histone deacetylases (HDACs) has been a potential effective strategy for cancer treatment. Herein, by combining critical pharmacophores in approved drugs olaparib and chidamid

Design and Synthesis of 56 Shape-Diverse 3D Fragments

Atobe, Masakazu,Blakemore, David C.,Bond, Paul S.,Chan, Ngai S.,De Fusco, Claudia,Downes, Thomas D.,Firth, James D.,Hubbard, Roderick E.,Jones, S. Paul,Klein, Hanna F.,O'Brien, Peter,Roughley, Stephen D.,Vidler, Lewis R.,Waddelove, Laura,Whatton, Maria Ann,Wheldon, Mary C.,Woolford, Alison J.-A.,Wrigley, Gail L.

supporting information, (2020/07/13)

Fragment-based drug discovery is now widely adopted for lead generation in the pharmaceutical industry. However, fragment screening collections are often predominantly populated with flat, 2D molecules. Herein, we describe a workflow for the design and synthesis of 56 3D disubstituted pyrrolidine and piperidine fragments that occupy under-represented areas of fragment space (as demonstrated by a principal moments of inertia (PMI) analysis). A key, and unique, underpinning design feature of this fragment collection is that assessment of fragment shape and conformational diversity (by considering conformations up to 1.5 kcal mol?1 above the energy of the global minimum energy conformer) is carried out prior to synthesis and is also used to select targets for synthesis. The 3D fragments were designed to contain suitable synthetic handles for future fragment elaboration. Finally, by comparing our 3D fragments with six commercial libraries, it is clear that our collection has high three-dimensionality and shape diversity.

INHIBITORS OF RENAL OUTER MEDULLARY POTASSIUM CHANNEL

-

Page/Page column 39, (2016/02/05)

Compounds of Formula I and the pharmaceutically acceptable salts thereof are provided as inhibitors of the ROMK (Kir1.1) channel. The compounds may be used as diuretic and/or natriuretic agents and for the therapy and prophylaxis of medical conditions including cardiovascular diseases such as hypertension, heart failure and chronic kidney disease and conditions associated with excessive salt and water retention.

INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL

-

Page/Page column 33, (2016/03/13)

The present invention provides compounds of Formula I and the pharmaceutically acceptable salts thereof, which are inhibitors of the ROMK (Kir1.1) channel. The compounds may be used as diuretic and/or natriuretic agents and for the therapy and prophylaxis of medical conditions including cardiovascular diseases such as hypertension, heart failure and chronic kidney disease and conditions associated with excessive salt and water retention.

INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL

-

Page/Page column 49, (2016/05/19)

The present invention provides compounds of Formula I and the pharmaceutically acceptable salts thereof, which are inhibitors of the ROMK (Kir1.1) channel. The compounds may be used as diuretic and/or natriuretic agents and for the therapy and prophylaxis of medical conditions including cardiovascular diseases such as hypertension, heart failure and chronic kidney disease and conditions associated with excessive salt and water retention.

INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL

-

Page/Page column 42, (2016/08/23)

The present invention provides compounds of Formula I (I) and the pharmaceutically acceptable salts thereof, which are inhibitors of the ROMK (Kir1.1) channel. The compounds may be used as diuretic and/or natriuretic agents and for the therapy and prophylaxis of medical conditions including cardiovascular diseases such as hypertension, heart failure and chronic kidney disease and conditions associated with excessive salt and water retention.

INHIBITORS OF THE RENAL OUTER MEDULLARY POTASSIUM CHANNEL

-

Page/Page column 44, (2014/10/04)

The present invention provides compounds of Formula (I) and the pharmaceutically acceptable salts thereof, which are inhibitors of the ROMK (Kir11) channel. The compounds may be used as diuretic and/or natriuretic agents and for the therapy and prophylaxis of medical conditions including cardiovascular diseases such as hypertension, heart failure and chronic kidney disease and conditions associated with excessive salt and water retention.

Ceric ammonium nitrate-mediated detritylation of tritylated amines

Pattanayak, Sankha,Sinha, Surajit

experimental part, p. 34 - 37 (2011/02/25)

Efficient deprotection of tritylated amines to the corresponding amines mediated by 20 mol % ceric ammonium nitrate [Ce(NH4) 2(NO3)6, CAN], 10 equiv of acetic acid and 15 equiv of water in dichloromethane is presented. This method equally worked well in the case of morpholino nucleosides.

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