WAY-632613 - 10mM in DMSO , CAS No.731816-85-6

CAS: 731816-85-6 Cat. No.: W425713 Fórmula: C₁₅H₁₄N₂O₃S Peso molecular: 302.34826

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

p38 MAP Kinase inhibitor

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: 2.101
• hba_count: 4
• Recuento HBD: 1
• Enlace rotable: 3

Nombres e identificadores

• Sonrisas canónicas: CC1=NC2=C(C(=CS2)C3=CC(=C(C=C3)OC)OC)C(=O)N1
• IUPAC Name: 5-(3,4-dimethoxyphenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• InChIKey: FOXUMRCUZSOQHZ-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O3S/c1-8-16-14(18)13-10(7-21-15(13)17-8)9-4-5-11(19-2)12(6-9)20-3/h4-7H,1-3H3,(H,16,17,18)
• Isómeros SMILES: CC1=NC2=C(C(=CS2)C3=CC(=C(C=C3)OC)OC)C(=O)N1
• Peso molecular: 302.34826
• Reaxy-Rn: 19784379
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19784379&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Thienopyrimidines Phenoxy compounds Anisoles Pyrimidones Alkyl aryl ethers Thiophenes Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Thienopyrimidine - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Pyrimidone - Pyrimidine - Heteroaromatic compound - Thiophene - Lactam - Ether - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 302.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 302.073 Da
• Monoisotopic Mass: 302.073 Da
• Topological Polar Surface Area: 88.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 443.000
• 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