3-Cyanoindole - ≥98% , CAS No.5457-28-3

CAS: 5457-28-3 Cat. No.: C123502 Fórmula: C₉H₆N₂ Peso molecular: 142.16 Beilstein Registry Number: 120888 Número EC: 625-994-9

CALIDAD & PUREZA ≥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

Descripción general

Reactant for preparation of: Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators. Inhibitors of the C-terminal domain of RNA polymerase II with antitumor activities. 4-substituted β-lactams. Biologically active Indoles. Inhibitors of glycogen synthase kinase 3β (GSK-3). HIV-1 integrase inhibitors. Indole fragments as inosine monophosphate dehydrogenase (IMPDH) inhibitors. Aziridinomitosene skeleton. Potential antiviral agents. Reactant for: Intramolecular oxidative C-H coupling reactions with applications in medium-ring synthesis techniques.

Especificaciones

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488188808

Pubchem Sid Url

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

Sonrisas canónicas

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

Isómeros SMILES

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

WGK Alemania

3

Peso molecular

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
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light Sensitive
• Punto de fusión (°C): 179-182°C
• Peso molecular: 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

Preguntas frecuentes

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.