WAY-327157 - ≥98% , CAS No.901599-43-7

CAS: 901599-43-7 Cat. No.: W417233 Formule: C₁₆H₁₃N₃O₂ Poids moléculaire: 279.29 PubChem CID: 4416580

QUALITÉ & PURETÉ ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

antidepressant and anxiolytic-like effects; 5-HT3 receptor antagonist;

Spécifications

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

2.49

Nombre de HBD

1

Liaison rotative

3

Noms et identifiants

Pubchem Sid

504763012

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763012

Sourires canoniques

COC1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3N=C2

IUPAC Name

N-(4-methoxyphenyl)quinoxaline-2-carboxamide

InChIKey

UUFCEPQEIQOEAL-UHFFFAOYSA-N

INCHI

1S/C16H13N3O2/c1-21-12-8-6-11(7-9-12)18-16(20)15-10-17-13-4-2-3-5-14(13)19-15/h2-10H,1H3,(H,18,20)

Isomères SMILES

COC1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3N=C2

PubChem CID

4416580

Poids moléculaire

279.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Quinoxalines Pyrazinecarboxamides Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles 2-heteroaryl carboxamides Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Quinoxaline - Pyrazine carboxylic acid or derivatives - Pyrazinecarboxamide - Methoxyaniline - 2-heteroaryl carboxamide - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrazine - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

Cibles associées (humaines)

HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

Discover Target: HTR3A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 279.290 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 279.101 Da
• Monoisotopic Mass: 279.101 Da
• Topological Polar Surface Area: 64.099 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 355.000
• 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