N-(Diphenylmethylene)aminoacetonitrile - ≥98%(GC) , CAS No.70591-20-7

CAS: 70591-20-7 Cat. No.: D102432 Molecular Weight: 220.27 EC Number: 628-942-3

GRADE & PURITY ≥98%(GC)

Synonyms

2-((Diphenylmethylene)amino)acetonitrile | N-(Diphenylmethylene) aminoacetonitrile | DS-1105 | SMR001224382 | AKOS005146359 | Q27107395 | DTXSID20346513 | SCHEMBL783512 | SDCCGSBI-0633685.P001 | MFCD00009970 | N-2-(Diphenylmethylene)iminoacetonitrile | [(

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Synthon for a variety of amino acids via phase-transfer-catalyzed alkylation and hydrolysis. Used in a key enantiodifferentiating step in a concise synthesis of dehydrocoronamic acid ethyl ester. Also used in a synthesis of γ-amino acid esters.

Specifications

Synonyms

2-((Diphenylmethylene)amino)acetonitrile | N-(Diphenylmethylene) aminoacetonitrile | DS-1105 | SMR001224382 | AKOS005146359 | Q27107395 | DTXSID20346513 | SCHEMBL783512 | SDCCGSBI-0633685.P001 | MFCD00009970 | N-2-(Diphenylmethylene)iminoacetonitrile | [(

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504759540
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759540
• Canonical Smiles: C1=CC=C(C=C1)C(=NCC#N)C2=CC=CC=C2
• IUPAC Name: 2-(benzhydrylideneamino)acetonitrile
• InChIKey: VRLJFRODHVSTIK-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,12H2
• Isomeric SMILES: C1=CC=C(C=C1)C(=NCC#N)C2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 220.27
• Reaxy-Rn: 1965460
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1965460&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Secondary ketimines Azomethines Propargyl-type 1,3-dipolar organic compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Secondary ketimine - Azomethine - Ketimine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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 Methanol
• Sensitivity: Air Sensitive,Heat Sensitive
• Melt Point(°C): 84-85°C
• Molecular Weight: 220.270 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 220.1 Da
• Monoisotopic Mass: 220.1 Da
• Topological Polar Surface Area: 36.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 278.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1