CL-412730 - ≥98% , CAS No.311777-48-7

CAS: 311777-48-7 Cat. No.: C416705 Formule: C₁₉H₁₈N₆OS Poids moléculaire: 378.45 PubChem CID: 3129875

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

potentiator and inhibitors of UCH-L1

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Propriétés du produit

• ALogP: 3.833
• Nombre de HBD: 1
• Liaison rotative: 5

Noms et identifiants

• Sourires canoniques: CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NC4=NC=CC(=C4)C
• IUPAC Name: 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methylpyridin-2-yl)acetamide
• InChIKey: HLTLVBIHCVKEDR-UHFFFAOYSA-N
• INCHI: 1S/C19H18N6OS/c1-3-25-14-7-5-4-6-13(14)17-18(25)22-19(24-23-17)27-11-16(26)21-15-10-12(2)8-9-20-15/h4-10H,3,11H2,1-2H3,(H,20,21,26)
• Isomères SMILES: CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NC4=NC=CC(=C4)C
• PubChem CID: 3129875
• Poids moléculaire: 378.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles N-arylamides Methylpyridines Alkylarylthioethers Substituted pyrroles Imidolactams Benzenoids 1,2,4-triazines Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl thioether - N-arylamide - Methylpyridine - Alkylarylthioether - Pyridine - 1,2,4-triazine - Imidolactam - Benzenoid - Substituted pyrrole - Triazine - Pyrrole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Thioether - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 378.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 378.126 Da
• Monoisotopic Mass: 378.126 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 522.000
• 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