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3-(4-METHYLPIPERAZIN-1-YL)BENZONITRILE, a chemical compound with the molecular formula C13H16N4, is a white solid that serves as a crucial building block in the synthesis of pharmaceuticals and other organic compounds. Characterized by a benzene ring with a nitrile group and a methylpiperazine side chain, this versatile intermediate is instrumental in the development of various drugs and biologically active molecules due to its unique properties and reactivity.

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  • 204078-35-3 Structure
  • Basic information

    1. Product Name: 3-(4-METHYLPIPERAZIN-1-YL)BENZONITRILE
    2. Synonyms: 3-(4-METHYLPIPERAZIN-1-YL)BENZONITRILE;3-(4-Methylpiperazine-1-yl)benzonitrile
    3. CAS NO:204078-35-3
    4. Molecular Formula: C12H15N3
    5. Molecular Weight: 201.27
    6. EINECS: N/A
    7. Product Categories: Boron, Nitrile, Thio,& TM-Cpds
    8. Mol File: 204078-35-3.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 340.2 °C at 760 mmHg
    3. Flash Point: 146.8 °C
    4. Appearance: /
    5. Density: 1.14 g/cm3
    6. Vapor Pressure: 8.76E-05mmHg at 25°C
    7. Refractive Index: 1.598
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. CAS DataBase Reference: 3-(4-METHYLPIPERAZIN-1-YL)BENZONITRILE(CAS DataBase Reference)
    11. NIST Chemistry Reference: 3-(4-METHYLPIPERAZIN-1-YL)BENZONITRILE(204078-35-3)
    12. EPA Substance Registry System: 3-(4-METHYLPIPERAZIN-1-YL)BENZONITRILE(204078-35-3)
  • 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: 204078-35-3(Hazardous Substances Data)

204078-35-3 Usage

Uses

Used in Pharmaceutical Industry:
3-(4-METHYLPIPERAZIN-1-YL)BENZONITRILE is used as a key intermediate for the synthesis of various pharmaceuticals and related compounds. Its presence in the molecular structure of these compounds contributes to their biological activity and therapeutic efficacy.
Used in Medicinal Chemistry:
3-(4-METHYLPIPERAZIN-1-YL)BENZONITRILE is utilized as a versatile building block in medicinal chemistry for the development of new drugs and biologically active molecules. Its unique chemical structure allows for the creation of diverse compounds with potential applications in treating various diseases and conditions.
Used in Drug Discovery:
3-(4-METHYLPIPERAZIN-1-YL)BENZONITRILE is employed as an important intermediate in drug discovery processes. Its reactivity and properties make it suitable for the synthesis of novel compounds with potential therapeutic benefits, contributing to the advancement of pharmaceutical research and development.

Check Digit Verification of cas no

The CAS Registry Mumber 204078-35-3 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 2,0,4,0,7 and 8 respectively; the second part has 2 digits, 3 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 204078-35:
(8*2)+(7*0)+(6*4)+(5*0)+(4*7)+(3*8)+(2*3)+(1*5)=103
103 % 10 = 3
So 204078-35-3 is a valid CAS Registry Number.
InChI:InChI=1/C12H15N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8H2,1H3

204078-35-3SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 20, 2017

Revision Date: Aug 20, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-(4-METHYLPIPERAZIN-1-YL)BENZONITRILE

1.2 Other means of identification

Product number -
Other names 1-(3'-cyanophenyl)-4-methylpiperazine

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:204078-35-3 SDS

204078-35-3Relevant articles and documents

Azaindolylidene derivatives as kinase inhibitors, process for their preparation and pharmaceutical compositions comprising them

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Page/Page column 40, (2010/11/27)

The present invention is directed to compounds of the formula or pharmaceutically acceptable salts, prodrug, solvate or optical isomer thereof, pharmaceutical compositions containing same and use thereof for treating diseases linked to disregulated cell p

PYRAZOLO[1,5-A]PYRIMIDIN-7-YL-AMINE DERIVATIVES FOR USE IN THE TREATMENT OF PROTEIN KINASE DEPENDENT DISEASES

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Page/Page column 82, (2008/06/13)

The invention relates to the use of pyrazolo[1,5a]pyrimidin-7-yl amine compounds and salts thereof in the treatment of kinase dependent diseases and for the manufacture of pharmaceutical preparations for the treatment of said diseases, novel pyrazolo[1,5a]pyrimidin-7-yl amine compounds, and a process for the preparation of the novel pyrazolo[1,5a]pyrimidin-7-yl amine compounds.

Synthesis and evaluation of cyclic secondary amine substituted phenyl and benzyl nitrofuranyl amides as novel antituberculosis agents

Tangallapally, Rajendra P.,Yendapally, Raghunandan,Lee, Robin E.,Lenaerts, Anne J. M.,Lee, Richard E.

, p. 8261 - 8269 (2007/10/03)

In an ongoing effort to develop new and potent antituberculosis agents, a second-generation series of nitrofuranyl amides was synthesized on the basis of the lead compound 5-nitrofuran-2-carboxylic acid 3,4-dimethoxybenzylamide. The primary design consideration was to improve the solubility and consequently the bioavailability of the series by the addition of hydrophilic rings to the benzyl and phenyl B ring core. The synthesis of 27 cyclic, secondary amine substituted phenyl and benzyl nitrofuranyl amides is described and their activity against Mycobacterium tuberculosis reported. The series showed a strong structure-activity relationship as the benzyl nitrofuranyl amides were significantly more active than similarly substituted phenyl nitrofuranyl amides. Para-substituted benzyl piperazines showed the most antituberculosis activity. Compounds in the series were subsequently selected for bioavailability and in vivo testing. This study led to the successful discovery of novel compounds with increased antituberculosis activity in vitro and a better understanding of the requisite pharmacological properties to advance this class.

HETEROCYCLIC AMIDES WITH ANTI-TUBERCULOSIS ACTIVITY

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Page 64, (2010/02/10)

Compounds having the general structure (I) : wherein A is selected from the group consisting of oxygen, sulfur, and NR15, and R15 is selected from the group consisting of H, alkyl, aryl, substituted alkyl, and substituted aryl; B, D, and E are each independently selected from the group consisting of CH, nitrogen, sulfur and oxygen; R1 is selected from the group consisting of nitro, halo, alkyl ester, phenylsulfanyl, phenylsulfinyl, phenylsulfonyl and sulfonic acid; t is an integer from 1 to 3; and X is a substituted amide and methods of using the novel compounds for treating infections caused microorganisms, including Mycobacterium tuberculosis.

Heterocyclic amides with anti-tuberculosis activity

-

, (2008/06/13)

Compounds having the general structure: wherein A is selected from the group consisting of oxygen, sulfur, and NR15, and R15 is selected from the group consisting of H, alkyl, aryl, substituted alkyl, and substituted aryl; B,D, and E are each independently selected from the group consisting of CH, nitrogen, sulfur and oxygen; R1 is selected from the group consisting of nitro, halo, alkyl ester, arylsulfanyl, arylsulfinyl, arylsulfonyl and sulfonic acid; t is an integer from 1 to 3; and X is a substituted amide, and methods of using the novel compounds for treating infections caused by microorganisms, including Mycobacterium tuberculosis.

Method of inhibiting neoplastic cells with imidazoquinazoline derivatives

-

, (2008/06/13)

A method for inhibiting neoplasia, particularly cancerous and precancerous lesions by exposing the affected cells to imidazoquinazoline derivatives.

Improved yields of meta-amination and symmetrical and unsymmetrical diamination of benzenes

Brown, George R.,Foubister, Alan J.,Roberts, Craig A.,Wells, Stuart L.,Wood, Robin

, p. 3917 - 3919 (2007/10/03)

Much higher yields were found after shorter reaction times for the meta-substituted amination of benzenes in DMPU with microwave heating in a sealed tube (180°C, 5 h), e.g. piperidine and m-fluorobenzonitrile 1 gave the m-substituted 3 in 92% yield. These

Imidazoquinazoline derivatives

-

, (2008/06/13)

PCT No. PCT/JP97/03023 Sec. 371 Date Apr. 27, 1998 Sec. 102(e) Date Apr. 27, 1998 PCT Filed Aug. 29, 1997 PCT Pub. No. WO98/08848 PCT Pub. Date Mar. 5, 1998Imidazoquinoline derivatives of the formula (wherein X may be O or S) provide selective cyclic guanosine 3',5' monophosphate (cGMP)-specific phosphodiesterase (PDE) inhibitory activity. The compounds are useful for treating or ameliorating cardiovascular disease such as thrombosis, angina pectoris, hypertension, heart failure and arterial sclerosis, as well as asthma, impotence and the like.

High yields of meta-substituted amination products in the S(N)Ar substitution of benzenes

Brown,Foubister,Ratcliffe

, p. 1219 - 1222 (2007/10/03)

Morpholine substitution in fluorobenzenes containing a meta-substituted electron withdrawing group proceeds in DMSO at 100 °C over 60 h to give meta-substitution products (by fluoride ion displacement) in pure isolated yields of 19-98%.

Synthesis of meta-substituted aniline derivatives by nucleophilic substitution

Belfield, Andrew J.,Brown, George R.,Foubister, Alan J.,Ratcliffe, Paul D.

, p. 13285 - 13300 (2007/10/03)

Substitution by amines of fluorobenzenes containing a meta- substituted electron withdrawing group (EWG), in DMSO at 100 °C over 60 h gave meta-substituted aniline derivatives in isolated yields of up to 98%. The scope of the reaction is explored in terms of reaction conditions and substrates. It is postulated that facile meta-substitutions are facilitated through field stabilisation of the intermediate anion by EWG substituents.

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