XAV 939 - ≥99% , CAS No.284028-89-3

CAS: 284028-89-3 Cat. No.: X753399-GMP Formula: C₁₄H₁₁F₃N₂OS Peso molecolare: 312.31 Numero EC: 687-302-1 PubChem CID: 135418940

QUALITÀ & PUREZZA ≥99%

Synonyms

3,5,7,8-Tetrahydro-2-[4-(trifluoromethyl)phenyl]-4H-thiopyrano[4,3-d]pyrimidin-4-one

Storage

Room temperature

Shipped In

Normal

Panoramica

Tankyrase Inhibitor; inhibits WNT signaling. Promotes cardiomyocyte differentiation from ESCs

Specifiche

Sinonimi

3,5,7,8-Tetrahydro-2-[4-(trifluoromethyl)phenyl]-4H-thiopyrano[4,3-d]pyrimidin-4-one

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥99%

Nomi e identificatori

Sorrisi canonici

C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F

IUPAC Name

2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

InChIKey

KLGQSVMIPOVQAX-UHFFFAOYSA-N

INCHI

1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)

Isomeri SMILES

C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F

WGK Germania

3

PubChem CID

135418940

Peso molecolare

312.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyranopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyranopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranopyridines
• Alternative Parents: Trifluoromethylbenzenes Pyrimidones Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranopyridine - Trifluoromethylbenzene - Pyrimidone - Monocyclic benzene moiety - Pyridine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azacycle - Dialkylthioether - Thioether - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pyranopyridines. These are polycyclic aromatic compounds containing a pyran ring fused to a pyridine ring.
• External Descriptors: (trifluoromethyl)benzenes - thiopyranopyrimidine

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

• Peso molecolare: 312.310 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 312.054 Da
• Monoisotopic Mass: 312.054 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 505.000
• 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