5-Methylindol - ≥99% , CAS No.614-96-0

CAS: 614-96-0 Cat. No.: M113638 Summenformel: C₉H₉N Molekulargewicht: 131.17 Beilstein Registry Number: 20317 EG-Nummer: 210-400-9

GRADE & PURITY ≥99%

Synonyms

NSC 522562 | FT-0620656 | BBL011007 | Q4639639 | 1-(10-AZA-TRICYCLO[6.3.1.0]DODECA-2,4,6-TRIEN-10-YL)-2,2,2-TRIFLUORO-ETHANONE | UNII-KT52363RI5 | 5-METHYLINDOLE | 5-methyl-indole | 5-Methylindole, 99% | BCP26520 | Z979311300 | 1H-Indole, 5-methyl- | 5-Me

Storage

Lagerung bei 2-8°C, Argon geladen

Shipped In

Nasses Eis

Specifications

Synonyme

NSC 522562 | FT-0620656 | BBL011007 | Q4639639 | 1-(10-AZA-TRICYCLO[6.3.1.0]DODECA-2,4,6-TRIEN-10-YL)-2,2,2-TRIFLUORO-ETHANONE | UNII-KT52363RI5 | 5-METHYLINDOLE | 5-methyl-indole | 5-Methylindole, 99% | BCP26520 | Z979311300 | 1H-Indole, 5-methyl- | 5-Me

Spezifikationen & Reinheit

≥99%

Storage

Lagerung bei 2-8°C, Argon geladen

Verschickt in

Nasses Eis

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

504752226

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752226

Kanonisches Lächeln

CC1=CC2=C(C=C1)NC=C2

IUPAC Name

5-methyl-1H-indole

InChIKey

YPKBCLZFIYBSHK-UHFFFAOYSA-N

INCHI

1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3

Isomere SMILES

CC1=CC2=C(C=C1)NC=C2

WGK Deutschland

3

Molekulargewicht

131.17

Beilstein

20317

Reaxy-Rn

2228

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2228&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: 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
• 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)

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

Discover Target: CDK5

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Insoluble in water.
• Empfindlichkeit: air sensitive& heat sensitive
• Siedepunkt (°C): 100°C
• Schmelzpunkt (°C): 58-61°C
• Molekulargewicht: 131.170 g/mol
• XLogP3: 2.700
• 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