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5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde is a chemical compound with the molecular formula C5H5ClN2O. It is a derivative of pyrazole and belongs to the class of aldehydes. 5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde is characterized by the presence of a chlorine atom and a methyl group, which influence its reactivity and biological activity. It is used in various chemical reactions and synthesis processes, particularly in the pharmaceutical and agrochemical industries, and has been studied for its potential applications in drug discovery and development. Overall, 5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde is a versatile compound with potential applications in various fields of chemistry.

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  • 117007-77-9 Structure
  • Basic information

    1. Product Name: 5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde
    2. Synonyms: 5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde;1H-Pyrazole-4-carboxaldehyde, 5-chloro-1-methyl-
    3. CAS NO:117007-77-9
    4. Molecular Formula: C5H5ClN2O
    5. Molecular Weight: 144.559
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 117007-77-9.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 241.477 °C at 760 mmHg
    3. Flash Point: 99.842 °C
    4. Appearance: /
    5. Density: 1.37 g/cm3
    6. Refractive Index: N/A
    7. Storage Temp.: N/A
    8. Solubility: N/A
    9. PKA: -1.07±0.10(Predicted)
    10. CAS DataBase Reference: 5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde(CAS DataBase Reference)
    11. NIST Chemistry Reference: 5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde(117007-77-9)
    12. EPA Substance Registry System: 5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde(117007-77-9)
  • 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: 117007-77-9(Hazardous Substances Data)

117007-77-9 Usage

Uses

Used in Pharmaceutical Industry:
5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde is used as an intermediate in the synthesis of various pharmaceutical compounds for its potential applications in drug discovery and development. Its unique structure and reactivity make it a valuable component in the creation of new drugs with specific therapeutic properties.
Used in Agrochemical Industry:
In the agrochemical industry, 5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde is used as a building block in the synthesis of agrochemicals, such as pesticides and herbicides. Its chemical properties allow for the development of effective and targeted agrochemicals that can improve crop protection and yield.
Used in Chemical Research:
5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde is utilized in chemical research as a model compound to study the reactivity and properties of pyrazole derivatives. Its unique structure provides insights into the behavior of similar compounds and contributes to the advancement of chemical knowledge in the field.
Used in Organic Synthesis:
As an aldehyde, 5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde is used in organic synthesis to form various functional groups and complex molecules. Its versatility allows for the creation of a wide range of chemical products, from pharmaceuticals to specialty chemicals.
Used in Material Science:
5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde can be incorporated into the development of new materials with specific properties, such as conductivity, stability, or reactivity. Its unique structure and functional groups make it a promising candidate for the design of advanced materials in various applications.

Check Digit Verification of cas no

The CAS Registry Mumber 117007-77-9 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,1,7,0,0 and 7 respectively; the second part has 2 digits, 7 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 117007-77:
(8*1)+(7*1)+(6*7)+(5*0)+(4*0)+(3*7)+(2*7)+(1*7)=99
99 % 10 = 9
So 117007-77-9 is a valid CAS Registry Number.

117007-77-9SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 14, 2017

Revision Date: Aug 14, 2017

1.Identification

1.1 GHS Product identifier

Product name 5-chloro-1-methylpyrazole-4-carbaldehyde

1.2 Other means of identification

Product number -
Other names 5-chloro-1-methyl-1H-pyrazol-4-carbaldehyde

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:117007-77-9 SDS

117007-77-9Relevant articles and documents

THERAPEUTIC COMPOUNDS AND COMPOSITIONS FOR TREATING SOCIAL DISORDERS AND SUBSTANCE USE DISORDERS

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Paragraph 0170, (2017/01/26)

Disclosed herein are compounds, compositions and methods for the treatment of neurological, psychiatric disorders which are characterised by a fundamental disruption of social behaviour, and substance use disorders. In particular, disclosed herein are com

Flexible analogues of WAY-267,464: Synthesis and pharmacology at the human oxytocin and vasopressin 1a receptors

Jorgensen, William T.,Gulliver, Damien W.,Werry, Eryn L.,Reekie, Tristan,Connor, Mark,Kassiou, Michael

, p. 730 - 740 (2016/01/09)

A previously identified, non-peptidic oxytocin (OT) receptor agonist WAY-267,464 (1) and nine novel derivatives (3, 4a-7a, 4b-7b) were synthesised and evaluated in vitro with the aim of systematically exploring hydrogen bonding interactions and ligand flexibility. All analogues were subjected to competition radioligand binding assays at human oxytocin (OT) and arginine vasopressin 1a (V1a) receptors. Physiological activity was determined using whole cell IP1 accumulation assays. Under these conditions, WAY-267,464 had higher affinity for the V1a receptor compared to the OT receptor (8.5x more selective) with poor functional selectivity (2x selective for OT receptor agonism over V1a receptor antagonism). Methylation of the resorcinol moiety (3) reversed the OT receptor pharmacological profile, removing agonist activity and inducing antagonist activity, without altering V1a receptor pharmacology. All flexible tethered derivatives removed OT receptor affinity and activity resulting in the generation of highly selective V1a receptor ligands.

Pyrazolo[1,4]diazepines as non-peptidic probes of the oxytocin and vasopressin receptors

Reekie, Tristan A.,McGregor, Iain S.,Kassiou, Michael

supporting information, p. 4568 - 4571 (2015/01/09)

An improved synthesis of differently substituted pyrazolo[1,4]diazepine compounds is reported. In addition, we have used this methodology to obtain non-peptidic compounds to probe the oxytocin and vasopressin receptors.

Synthesis of biologically active seven-membered-ring heterocycles

Reekie, Tristan A.,Kavanagh, Madeline E.,Longworth, Mitchell,Kassiou, Michael

, p. 3211 - 3227 (2013/12/04)

Seven-membered rings that contain one or more heteroatoms are interesting motifs for organic synthesis. In addition to their synthetic interest, they play an important role in industrial and pharmaceutical chemistry with generally increased central nervous system activity when flanked by aromatic rings. Herein we report a brief summary of some key methods of preparation for seven-membered-ring heterocycles and how they have been applied to the synthesis of commercially desirable products. We then detail new methods that we have developed for the synthesis of biologically active compounds containing this motif. Georg Thieme Verlag Stuttgart New York.

SUBSTITUTED BICYCLOCARBOXYAMIDE COMPOUNDS

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Page/Page column 49-50, (2008/12/05)

This invention provides a compound of the formula (I). These compounds are useful for the treatment of disease conditions caused by overactivation of the VR1 receptor such as pain, or the like in mammal. This invention also provides a pharmaceutical composition comprising the above compound.

Azide Ring-Opening-Ring-Closure Reactions and Tele-substitutions in Vicinal Azidopyrazole-, Pyrrole- and Indolecarboxaldehydes

Becher, Jan,Joergensen, Per Lauge,Pluta, Krystian,Krake, Niels J.,Faelt-Hansen, Birgitte

, p. 2127 - 2134 (2007/10/02)

5-Chloro-1-methylpyrazole-4-carboxaldehydes 1 react with excess sodium azide in dimethyl sulfoxide to produce a mixture of 1-azidomethyl-4-cyanopyrazoles 2 and 4-cyano-5-hydroxy-1-methylpyrazoles 3.Application of this reaction to the corresponding 5-chloro-1-phenylpyrazole-4-carboxaldehydes 5 gave 4-cyano-5-hydroxy-1-phenyl-pyrazoles 7 as the sole products in high yields.Likewise, 2-aryl-5-chloro-1-methylpyrrole-3,4-dicarboxaldehydes 9 rearranged to 2-aryl-4-cyano-5-hydroxy-1-methylpyrrole-3-carboxaldehydes 10 in high yields.In the indole series, treatment of 1-aryl-2-chloroindole-3-carboxaldehydes 11 with NaN3 yielded a mixture of 1-aryl-3-cyano-2(3H)-indolones 13 and 1-aryl-5-azido-3-cyanoindoles 12, both products resulting from a ring-opening-ring-closure reaction with concomitant nucleophilic tele-substitution at the 5-position of the indole ring.

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