5-(Aminomethyl)indole - ≥95% , CAS No.81881-74-5

CAS: 81881-74-5 Cat. No.: A136890 Molecular Weight: 146.19 EC Number: 693-668-3

GRADE & PURITY ≥95%

Synonyms

5-(Aminomethyl)indole | 5-Aminomethyl-1H-indole | INDOLE, 5-(AMINOMETHYL)- | STK501433 | SY026890 | 1H-indol-5-ylmethanamine | (1H-Indol-5-yl)methanamine | DS-13291 | 5-aminomethylindole | AB01268359-03 | AKOS000321414 | BB 0260664 | SCHEMBL879568 | 1H-In

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Reactant for preparation of: . HIV-1 integrase inhibitors targeting the catalytic domain and its ability for interaction with LEDGF/p75 . Inhibitors of Gli1-mediated transcription in the Hedgehog pathway . SCIO-469-like compounds for the inhibition of p38 MAP kinase . 4-(indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitriles as protein kinase c theta (PKC θ) inhibitors . Non-covalent thrombin inhibitors

Specifications

Synonyms

5-(Aminomethyl)indole | 5-Aminomethyl-1H-indole | INDOLE, 5-(AMINOMETHYL)- | STK501433 | SY026890 | 1H-indol-5-ylmethanamine | (1H-Indol-5-yl)methanamine | DS-13291 | 5-aminomethylindole | AB01268359-03 | AKOS000321414 | BB 0260664 | SCHEMBL879568 | 1H-In

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488183384
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183384
• Canonical Smiles: C1=CC2=C(C=CN2)C=C1CN
• IUPAC Name: 1H-indol-5-ylmethanamine
• InChIKey: UAYYSAPJTRVEQA-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6,10H2
• Isomeric SMILES: C1=CC2=C(C=CN2)C=C1CN
• WGK Germany: 3
• RTECS: NL4461500
• Molecular Weight: 146.19
• Reaxy-Rn: 6322546
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6322546&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: Aralkylamines Benzenoids Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aralkylamine - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 146.190 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 146.084 Da
• Monoisotopic Mass: 146.084 Da
• Topological Polar Surface Area: 41.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• 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