WAY-380496 - 10mM in DMSO , CAS No.304000-05-3

CAS: 304000-05-3 Cat. No.: W423146 Molecular Weight: 310.30406 PubChem CID: 2138706

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

novel DAPK inhibitors

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 2.129
• Rotatable Bond: 4

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C2=NC(=CC3=CN=CC=C3)C(=O)O2)OC
• IUPAC Name: (4E)-2-(3,4-dimethoxyphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
• InChIKey: VQKPPWJEZADXST-MDWZMJQESA-N
• INCHI: 1S/C17H14N2O4/c1-21-14-6-5-12(9-15(14)22-2)16-19-13(17(20)23-16)8-11-4-3-7-18-10-11/h3-10H,1-2H3/b13-8+
• Isomeric SMILES: COC1=C(C=C(C=C1)C2=N/C(=C/C3=CN=CC=C3)/C(=O)O2)OC
• PubChem CID: 2138706
• Molecular Weight: 310.30406

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Anisoles 4-Hydrocarbylideneazlactones Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 4-hydrocarbylideneazlactone - Monocyclic benzene moiety - Pyridine - Benzenoid - Oxazoline - Heteroaromatic compound - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 310.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 310.095 Da
• Monoisotopic Mass: 310.095 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 503.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1