WAY-386789 - ≥95% , CAS No.144605-30-1

CAS: 144605-30-1 Cat. No.: W417549 Formule: C₁₀H₅ClN₂OS₂ Poids moléculaire: 268.74 PubChem CID: 800931

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

MAO inhibitor

Specifications

Spécifications et pureté

≥95%

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

≥95%

Propriétés du produit

ALogP

4.361

Nombre de HBD

1

Liaison rotative

1

Noms et identifiants

Pubchem Sid

488191492

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191492

Sourires canoniques

C1=CC=C2C(=C1)C(=C(S2)C3=NNC(=S)O3)Cl

IUPAC Name

5-(3-chloro-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione

InChIKey

MXBSTXKKPYUUAP-UHFFFAOYSA-N

INCHI

1S/C10H5ClN2OS2/c11-7-5-3-1-2-4-6(5)16-8(7)9-12-13-10(15)14-9/h1-4H,(H,13,15)

Isomères SMILES

C1=CC=C2C(=C1)C(=C(S2)C3=NNC(=S)O3)Cl

PubChem CID

800931

Poids moléculaire

268.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Benzenoids Aryl chlorides Thiophenes Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Aryl chloride - Aryl halide - Benzenoid - 1,3,4-oxadiazole - Azole - Oxadiazole - Thiophene - Heteroaromatic compound - Azacycle - Oxacycle - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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: 268.700 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 267.953 Da
• Monoisotopic Mass: 267.953 Da
• Topological Polar Surface Area: 94.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 350.000
• 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