WAY-639251 - ≥98% , CAS No.796055-86-2

CAS: 796055-86-2 Cat. No.: W417809 Formula: C₁₆H₁₄N₂O₃S Molecular Weight: 314.40 PubChem CID: 2452570

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

inhibitor of Aslfm

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

• ALogP: 2.479
• HBD Count: 1
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 504760743
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760743
• Canonical Smiles: C1=COC(=C1)CN(CC2=CC=CS2)C(=O)C3=CNC(=O)C=C3
• IUPAC Name: N-(furan-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide
• InChIKey: RPSMNTBPBLTBHV-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2O3S/c19-15-6-5-12(9-17-15)16(20)18(10-13-3-1-7-21-13)11-14-4-2-8-22-14/h1-9H,10-11H2,(H,17,19)
• Isomeric SMILES: C1=COC(=C1)CN(CC2=CC=CS2)C(=O)C3=CNC(=O)C=C3
• PubChem CID: 2452570
• Molecular Weight: 314.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxamides
          • Level6 Nicotinamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: Pyridinones Dihydropyridines Vinylogous amides Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Furans Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - Dihydropyridine - Pyridinone - Hydropyridine - Furan - Tertiary carboxylic acid amide - Thiophene - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Oxacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide 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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 314.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 314.073 Da
• Monoisotopic Mass: 314.073 Da
• Topological Polar Surface Area: 90.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 504.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 796055-86-2, the molecular formula is C16H14N2O3S, and the molecular weight is 314.40 g/mol. InChIKey RPSMNTBPBLTBHV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.