WAY-340245 - 10mM in DMSO , CAS No.350509-85-2

CAS: 350509-85-2 Cat. No.: W423557 Summenformel: C₁₃H₁₂N₂O₄S Molekulargewicht: 292.31038 PubChem CID: 1201938

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

ERK inhibitor

Specifications

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Produkteigenschaften

ALogP

1.087

HBD-Zahl

1

Rotationsfähige Bindung

3

Namen und Kennungen

Pubchem Sid

528768010

Kanonisches Lächeln

C1OC2=C(O1)C=C(C=C2)C=C3C(=O)N(C(=O)S3)CCN

IUPAC Name

(5Z)-3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione

InChIKey

ZAWGHGDNVXQOKU-WDZFZDKYSA-N

INCHI

1S/C13H12N2O4S/c14-3-4-15-12(16)11(20-13(15)17)6-8-1-2-9-10(5-8)19-7-18-9/h1-2,5-6H,3-4,7,14H2/b11-6-

Isomere SMILES

C1OC2=C(O1)C=C(C=C2)/C=C\3/C(=O)N(C(=O)S3)CCN

PubChem CID

1201938

Molekulargewicht

292.31038

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Thiazolidinediones Benzenoids Dicarboximides Thiocarbamic acid derivatives Organic carbonic acids and derivatives Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Thiazolidinedione - Benzenoid - Dicarboximide - Thiazolidine - Amino acid or derivatives - Carbonic acid derivative - Thiocarbamic acid derivative - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Amine - Carbonyl group - Organic oxygen compound - Primary amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 292.310 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 292.052 Da
• Monoisotopic Mass: 292.052 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 454.000
• 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