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

CAS: 350509-85-2 Cat. No.: W423557 Formula: C₁₃H₁₂N₂O₄S Peso molecolare: 292.31038 PubChem CID: 1201938

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

ERK inhibitor

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

• ALogP: 1.087
• Conteggio HBD: 1
• Legame rotabile: 3

Nomi e identificatori

• Pubchem Sid: 528768010
• Sorrisi canonici: 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-
• Isomeri SMILES: C1OC2=C(O1)C=C(C=C2)/C=C\3/C(=O)N(C(=O)S3)CCN
• PubChem CID: 1201938
• Peso molecolare: 292.31038

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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