2-Methylglutaronitrile - ≥98%(GC) , CAS No.4553-62-2

CAS: 4553-62-2 Cat. No.: M158303 分子式: C₆H₈N₂ 分子量: 108.14 EC番号: 224-923-5

グレード＆純度 ≥98%(GC)

Synonyms

alpha-Methylglutarsaeuredinitril [German] | .alpha.-Methylglutaronitrile | DTXSID4025612 | EJX3MSL725 | Glutaronitrile, 2-methyl- | HMS3039E08 | Q25385993 | AMY40818 | EINECS 224-923-5 | 2-Methylglutaronitrile, 99% | 1,3-Dicyanobutane | 4-02-00-01990 (Bei

Storage

Room temperature

Shipped In

Normal

概要

product description：

2-Methylglutaronitrile (MGN) is an aliphatic dinitrile. It is a high boiling solvent mainly used in the fiber industry. It is formed as a byproduct during the synthesis of adiponitrile. Synthesis of β-picoline using a mixture of 2-methylglutaronitrile and 2-ethylsuccinonitrile in the presence of silica-supported palladium, rhodium and platinum catalysts by vapour phase hydrogenation has been studied.Its core electron binding energy (CEBE) has been calculated via density functional theory (DFT). It has been reported to undergo hydrolysis catalyzed by nitrilase to form 4-cyanopentanoic acid.

application：

2-Methylglutaronitrile (MGN) may be used in the synthesis of 1,5-dimethyl-2-piperidone (1,5-DMPD) by chemoenzymatic process.

仕様

同義語

alpha-Methylglutarsaeuredinitril [German] | .alpha.-Methylglutaronitrile | DTXSID4025612 | EJX3MSL725 | Glutaronitrile, 2-methyl- | HMS3039E08 | Q25385993 | AMY40818 | EINECS 224-923-5 | 2-Methylglutaronitrile, 99% | 1,3-Dicyanobutane | 4-02-00-01990 (Bei

仕様と純度

≥98%(GC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(GC)

名前と識別子

パブケム・シド

488182637

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488182637

カノニカル・スマイル

CC(CCC#N)C#N

IUPAC Name

2-methylpentanedinitrile

InChIKey

FPPLREPCQJZDAQ-UHFFFAOYSA-N

INCHI

1S/C6H8N2/c1-6(5-8)3-2-4-7/h6H,2-3H2,1H3

異性体SMILES

CC(CCC#N)C#N

WGKドイツ

3

RTECS

YV8140000

UN番号

3276

包装グループ

I

分子量

108.14

Reaxy-Rn

1741955

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1741955&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • 分類 Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water
• 屈折率: 1.4320 to 1.4350
• 引火点（°F）: 115°C
• 引火点（°C）: 115°C
• 沸点（°C）: 135°C/12mmHg
• 融点（°C）: −45 °C
• 分子量: 108.140 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 108.069 Da
• Monoisotopic Mass: 108.069 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 142.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1