3-Cyanindol - ≥98% , CAS No.5457-28-3

CAS: 5457-28-3 Cat. No.: C123502 Summenformel: C₉H₆N₂ Molekulargewicht: 142.16 Beilstein Registry Number: 120888 EG-Nummer: 625-994-9

QUALITÄT & REINHEIT ≥98%

Synonyms

SY027479 | 3-Cyanoindole, 98% | BB 0242412 | SCHEMBL186741 | STK803037 | STR04969 | 4,6-Dichloro-2-(methylthio)pyrimidine, 98% | AC-27780 | (1H)-indole-3-carbonitrile | 3-Indolecarbonitrile | EN300-86125 | 1H-Indole-3-carbonitrile | C-8795 | NSC24935 | NS

Storage

Room temperature

Shipped In

Normal

Übersicht

Reaktant zur Herstellung von: Tryptophan-Dioxygenase-Inhibitoren Pyridyl-Ethhenyl-Indole als potentielle Antikrebs-Immunomodulatoren. Inhibitoren der C-terminalen Domäne der RNA-Polymerase II mit Antitumor-Aktivitäten. 4-substituierte β-Lactame. Biologisch aktive Indole. Inhibitoren der Glykogensynthase-Kinase 3β (GSK-3). HIV-1-Integrase-Hemmer. Indol-Fragmente als Inosin-Monophosphat-Dehydrogenase (IMPDH)-Inhibitoren. Aziridinomitosenskelett. Potenzielle antivirale Wirkstoffe. Reaktant für: Intramolekulare oxidative C-H-Kopplungsreaktionen mit Anwendungen in mittleren Ringsynthesetechniken.

Spezifikationen

Synonyme

SY027479 | 3-Cyanoindole, 98% | BB 0242412 | SCHEMBL186741 | STK803037 | STR04969 | 4,6-Dichloro-2-(methylthio)pyrimidine, 98% | AC-27780 | (1H)-indole-3-carbonitrile | 3-Indolecarbonitrile | EN300-86125 | 1H-Indole-3-carbonitrile | C-8795 | NSC24935 | NS

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488188808

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188808

Kanonisches Lächeln

C1=CC=C2C(=C1)C(=CN2)C#N

IUPAC Name

1H-indole-3-carbonitrile

InChIKey

CHIFTAQVXHNVRW-UHFFFAOYSA-N

INCHI

1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H

Isomere SMILES

C1=CC=C2C(=C1)C(=CN2)C#N

WGK Deutschland

3

Molekulargewicht

142.16

Beilstein

120888

Reaxy-Rn

120888

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=120888&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Benzenoids Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

Zugehörige Ziele (menschlich)

IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)

Discover Target: IMPDH2

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

Zugehörige Ziele (nicht menschlich)

Tdo2 Tryptophan 2,3-dioxygenase (8 Activities)

Discover Target: Tdo2

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

Meloidogyne incognita (862 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light Sensitive
• Schmelzpunkt (°C): 179-182°C
• Molekulargewicht: 142.160 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 142.053 Da
• Monoisotopic Mass: 142.053 Da
• Topological Polar Surface Area: 39.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 191.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5457-28-3, the molecular formula is C9H6N2, and the molecular weight is 142.16 g/mol. InChIKey CHIFTAQVXHNVRW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.