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

CAS: 4553-62-2 Cat. No.: M158303 Molecular Weight: 108.14 EC Number: 224-923-5

GRADE & PURITY ≥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

Overview

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.

Specifications

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

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488182637
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182637
• Canonical Smiles: 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
• Isomeric SMILES: CC(CCC#N)C#N
• WGK Germany: 3
• RTECS: YV8140000
• UN Number: 3276
• Packing Group: I
• Molecular Weight: 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
    • Class Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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)

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water
• Refractive Index: 1.4320 to 1.4350
• Flash Point(°F): 115°C
• Flash Point(°C): 115°C
• Boil Point(°C): 135°C/12mmHg
• Melt Point(°C): −45 °C
• Molecular Weight: 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