WAY-649123 - ≥98% , CAS No.801244-46-2

CAS: 801244-46-2 Cat. No.: W418258 Fórmula: C₂₁H₁₈N₄ Peso molecular: 326.39442 PubChem CID: 3456160

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

preventive and therapeutic effect for diabetes and obesity; TGF-β inhibitors; TGF-b and/or p38-a kinase inhibitors;

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

ALogP

4.252

Contagem HBD

1

Ligação rotativa

5

Nomes e identificadores

Pubchem Sid

488194406

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194406

Sorrisos canónicos

C1COC2=C(O1)C=CC(=C2)CC(=O)NC3=C(C=C(C=C3)F)F

IUPAC Name

N-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

InChIKey

RTUZYSXIQPAXEX-UHFFFAOYSA-N

INCHI

1S/C16H13F2NO3/c17-11-2-3-13(12(18)9-11)19-16(20)8-10-1-4-14-15(7-10)22-6-5-21-14/h1-4,7,9H,5-6,8H2,(H,19,20)

SMILES isoméricas

C1COC2=C(O1)C=CC(=C2)CC(=O)NC3=C(C=C(C=C3)F)F

PubChem CID

3456160

Peso molecular

326.39442

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Anilides N-arylamides Fluorobenzenes Alkyl aryl ethers Para dioxins Aryl fluorides Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Anilide - N-arylamide - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Para-dioxin - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 305.280 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 305.086 Da
• Monoisotopic Mass: 305.086 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 396.000
• 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