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

CAS: 144605-30-1 Cat. No.: W417549 Fórmula: C₁₀H₅ClN₂OS₂ Peso molecular: 268.74 PubChem CID: 800931

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

MAO inhibitor

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Propriedades do produto

ALogP

4.361

Contagem HBD

1

Ligação rotativa

1

Nomes e identificadores

Pubchem Sid

488191492

Pubchem Sid Url

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

Sorrisos canónicos

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)

SMILES isoméricas

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

PubChem CID

800931

Peso molecular

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
• Descrição: 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

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 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