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

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

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

MAO inhibitor

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Proprietà del prodotto

• ALogP: 4.361
• Conteggio HBD: 1
• Legame rotabile: 1

Nomi e identificatori

• Pubchem Sid: 488191492
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191492
• Sorrisi canonici: 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)
• Isomeri SMILES: C1=CC=C2C(=C1)C(=C(S2)C3=NNC(=S)O3)Cl
• PubChem CID: 800931
• Peso molecolare: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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