WAY-323877 - 10mM in DMSO , CAS No.167483-31-0

CAS: 167483-31-0 Cat. No.: W422074 Summenformel: C₁₅H₁₄N₂S Molekulargewicht: 254.35 PubChem CID: 752037

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Androgen Receptor modulator; antitubercular activity; antimycobacterial activity;

Specifications

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Produkteigenschaften

ALogP

4.333

HBD-Zahl

1

Rotationsfähige Bindung

4

Namen und Kennungen

Pubchem Sid

528767904

Kanonisches Lächeln

C1=CC=C(C=C1)CCSC2=NC3=CC=CC=C3N2

IUPAC Name

2-(2-phenylethylsulfanyl)-1H-benzimidazole

InChIKey

YXSILMYONHYNFY-UHFFFAOYSA-N

INCHI

1S/C15H14N2S/c1-2-6-12(7-3-1)10-11-18-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)

Isomere SMILES

C1=CC=C(C=C1)CCSC2=NC3=CC=CC=C3N2

PubChem CID

752037

Molekulargewicht

254.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Alkylarylthioethers Benzene and substituted derivatives Imidazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Sulfenyl compound - Thioether - Azacycle - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 254.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 254.088 Da
• Monoisotopic Mass: 254.088 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 253.000
• 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