3-Methylindole - ≥98% , CAS No.83-34-1

CAS: 83-34-1 Cat. No.: S104736 Molecular Weight: 131.17 Beilstein Registry Number: 111296 EC Number: 201-471-7

GRADE & PURITY ≥98%

Synonyms

BRD-K73824630-001-03-2 | s4959 | .beta.-Methylindole | 3-Methylindole, 98% | CCG-214598 | FEMA No. 3019 | Skatole, >=98% | M-3898 | WLN: T56 BMJ D1 | C08313 | DTXCID601775 | CHEBI:9171 | HSDB 3511 | SKATOLUM | 3-methyl indole | M0347 | CG-0502 | HY-W00735

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

3-Methylindole is a naturally abundant pneumotoxin. In lower concentrations, the compound has a pleasant aroma, giving orange blossoms and jasmine their pleasing scent.
A naturally abundant pneumotoxin.

Specifications

Synonyms

BRD-K73824630-001-03-2 | s4959 | .beta.-Methylindole | 3-Methylindole, 98% | CCG-214598 | FEMA No. 3019 | Skatole, >=98% | M-3898 | WLN: T56 BMJ D1 | C08313 | DTXCID601775 | CHEBI:9171 | HSDB 3511 | SKATOLUM | 3-methyl indole | M0347 | CG-0502 | HY-W00735

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Action Type

ACTIVATOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180144
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180144
• Canonical Smiles: CC1=CNC2=CC=CC=C12
• IUPAC Name: 3-methyl-1H-indole
• InChIKey: ZFRKQXVRDFCRJG-UHFFFAOYSA-N
• INCHI: 1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
• Isomeric SMILES: CC1=CNC2=CC=CC=C12
• WGK Germany: 2
• RTECS: NM0350000
• Molecular Weight: 131.17
• Beilstein: 111296
• Reaxy-Rn: 111296
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=111296&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles
        • Level5 3-alkylindoles
          • Level6 3-methylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: 3-alkylindoles
• Direct Parent: 3-methylindoles
• Alternative Parents: Substituted pyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-methylindole - Benzenoid - Substituted pyrrole - 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 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group.
• External Descriptors: a small molecule

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)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

ATM Tchem Serine-protein kinase ATM (4198 Activities)

Discover Target: ATM

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Rattus norvegicus (775804 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 water, Ether, Alcohols, Benzene, Acetone, Chloroform.
• Sensitivity: Light & Air Sensitive.
• Flash Point(°F): 269.6 °F
• Flash Point(°C): 132℃
• Boil Point(°C): 265-266°C
• Melt Point(°C): 95°C
• Molecular Weight: 131.170 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 131.073 Da
• Monoisotopic Mass: 131.073 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• 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

References

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