4-Cyanoindole - ≥98% , CAS No.16136-52-0

CAS: 16136-52-0 Cat. No.: C107982 Formula: C₉H₆N₂ Molecular Weight: 142.16 Beilstein Registry Number: 22(5)3,43 EC Number: 627-196-6

GRADE & PURITY ≥98%

Synonyms

F8880-2243 | SCHEMBL403956 | STK501410 | 1H-indole-4-carbonitrile | AC-7408 | C2083 | PS-5557 | Q-102573 | indole-4-carbonitrile | EN300-116586 | SY006074 | 4-Cyanoindole | C-8800 | CEUFGDDOMXCXFW-UHFFFAOYSA- | CEUFGDDOMXCXFW-UHFFFAOYSA-N | InChI=1/C9H6N2

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Reactant for preparation of tryptophan dioxygenase inhibitors as potential anticancer immunomodulators
Reactant for stereoselective preparation of γ-lactones via prolinol silyl ether catalyzed Friedel-Crafts alkylation reaction
Reactant for iridium-catalyzed borylation reactions
Reactant for parallel synthesis of N-benzylisatin oximes as JNK3 MAP kinase inhibitors
Reactant for preparation of N-aryl indoles
Reactant for preparation of conformationally restricted indole cyclopropylmethylamines as selective serotonin reuptake inhibitors

Specifications

Synonyms

F8880-2243 | SCHEMBL403956 | STK501410 | 1H-indole-4-carbonitrile | AC-7408 | C2083 | PS-5557 | Q-102573 | indole-4-carbonitrile | EN300-116586 | SY006074 | 4-Cyanoindole | C-8800 | CEUFGDDOMXCXFW-UHFFFAOYSA- | CEUFGDDOMXCXFW-UHFFFAOYSA-N | InChI=1/C9H6N2

Specifications & Purity

≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

Pubchem Sid

504762747

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762747

Canonical Smiles

C1=CC(=C2C=CNC2=C1)C#N

IUPAC Name

1H-indole-4-carbonitrile

InChIKey

CEUFGDDOMXCXFW-UHFFFAOYSA-N

INCHI

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

Isomeric SMILES

C1=CC(=C2C=CNC2=C1)C#N

WGK Germany

3

UN Number

3439

Packing Group

III

Molecular Weight

142.16

Beilstein

22(5)3,43

Reaxy-Rn

120893

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=120893&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Benzenoids Pyrroles Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: Light Sensitive,Air Sensitive
• x_melt_point_char: 117-121°C
• Molecular Weight: 142.160 g/mol
• XLogP3: 2.500
• 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

Frequently Asked Questions

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 ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 16136-52-0, the molecular formula is C9H6N2, and the molecular weight is 142.16 g/mol. InChIKey CEUFGDDOMXCXFW-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.