WAY-118959-A - 10mM in DMSO , CAS No.315703-81-2

CAS: 315703-81-2 Cat. No.: W423283 Peso molecular: 342.4 PubChem CID: 2877425

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

anticancer agents; modulating sirtuin activity; HCV replication inhibition; antitumor agents.

Specifications

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

• ALogP: 3.49
• Recuento HBD: 1
• Enlace rotable: 4

Nombres e identificadores

• Pubchem Sid: 528767719
• Sonrisas canónicas: CC1=C(N2C=CSC2=N1)C3=CSC(=N3)NC4=CC=C(C=C4)OC
• IUPAC Name: N-(4-methoxyphenyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-amine
• InChIKey: YYYAGFCFCHCRAN-UHFFFAOYSA-N
• INCHI: 1S/C16H14N4OS2/c1-10-14(20-7-8-22-16(20)17-10)13-9-23-15(19-13)18-11-3-5-12(21-2)6-4-11/h3-9H,1-2H3,(H,18,19)
• Isómeros SMILES: CC1=C(N2C=CSC2=N1)C3=CSC(=N3)NC4=CC=C(C=C4)OC
• PubChem CID: 2877425
• Peso molecular: 342.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyanilines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 2,4-disubstituted thiazoles N-substituted imidazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - 1,3-thiazol-2-amine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Thiazole - Ether - Azacycle - Organoheterocyclic compound - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy 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

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 342.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 342.061 Da
• Monoisotopic Mass: 342.061 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 408.000
• 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