Indole - ≥99% , CAS No.120-72-9

CAS: 120-72-9 Cat. No.: I104726 Formula: C₈H₇N Molecular Weight: 117.15 Beilstein Registry Number: 107693 EC Number: 204-420-7

GRADE & PURITY ≥99%

Synonyms

Indole (white flake) | Indole, puriss., >=98.5% (GC) | I-0800 | SCHEMBL698 | SR-01000944736 | AMY3411 | BBL011739 | CCRIS 4421 | DB04532 | Tox21_302937 | BIDD:GT0304 | HSDB 599 | Indole 100 microg/mL in Acetonitrile | 1H-Benzo[b]pyrrole | INDOLE BENZO-P

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

· Indole is a nitrogen-containing heterocycle used in the total synthesis of compounds such as goniomitine,(?)-isatisine A, and (±)-aspidospermidine.

· It is used as an electron donor moiety in synthesizing dyes for organic photovoltaics.

· It can also be used in the preparation of indole based conjugated small molecules for nonlinear optics applications.

Specifications

Synonyms

Indole (white flake) | Indole, puriss., >=98.5% (GC) | I-0800 | SCHEMBL698 | SR-01000944736 | AMY3411 | BBL011739 | CCRIS 4421 | DB04532 | Tox21_302937 | BIDD:GT0304 | HSDB 599 | Indole 100 microg/mL in Acetonitrile | 1H-Benzo[b]pyrrole | INDOLE BENZO-P

Specifications & Purity

≥99%

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

≥99%

Names and Identifiers

Pubchem Sid

504750419

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750419

Canonical Smiles

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

IUPAC Name

1H-indole

InChIKey

SIKJAQJRHWYJAI-UHFFFAOYSA-N

INCHI

1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

Isomeric SMILES

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

WGK Germany

1

RTECS

NL2450000

UN Number

2811

Packing Group

III

Molecular Weight

117.15

Beilstein

107693

Reaxy-Rn

107693

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107693&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 Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - 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: an indole

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)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

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ADK Tchem Adenosine kinase (1481 Activities)

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CA6 Tclin Carbonic anhydrase VI (993 Activities)

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CA1 Tclin Carbonic anhydrase I (13240 Activities)

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ALB Tchem Serum albumin (2651 Activities)

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CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

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MCF7 (126967 Activities)

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MRC5 (9203 Activities)

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SK-N-SH (1499 Activities)

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U-251 (51189 Activities)

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U-87 MG (3946 Activities)

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A549 (127892 Activities)

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NCI-H292 (733 Activities)

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MDA-MB-231 (73002 Activities)

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CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)

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GSK3A Tclin Glycogen synthase kinase-3 (736 Activities)

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ITGAL Tclin Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (760 Activities)

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Associated Targets(non-human)

CA4 Carbonic anhydrase IV (1713 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Cutibacterium acnes (887 Activities)

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Rattus norvegicus (775804 Activities)

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Hepatitis C virus (23859 Activities)

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INS1 (2867 Activities)

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E Lysozyme (95 Activities)

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Plutella xylostella (1838 Activities)

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PYGM Glycogen phosphorylase, muscle form (1331 Activities)

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Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

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Spodoptera exigua (540 Activities)

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CA3 Carbonic anhydrase 3 (27 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in methanol and water.
• Sensitivity: light & air sensitive
• Refractive Index: 1.609
• Flash Point(°F): 249°F
• Flash Point(°C): 121°C
• Boil Point(°C): 254°C
• Melt Point(°C): 52.5°C
• Molecular Weight: 117.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 117.058 Da
• Monoisotopic Mass: 117.058 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 101.000
• 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 ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °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 chilled on wet ice. 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 120-72-9, the molecular formula is C8H7N, and the molecular weight is 117.15 g/mol. InChIKey SIKJAQJRHWYJAI-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.