WAY-351892 - ≥95% , CAS No.474892-43-8

CAS: 474892-43-8 Cat. No.: W417487 Formule: C₁₅H₁₇Cl₂NO₄ Poids moléculaire: 346.21 PubChem CID: 3545684

GRADE & PURITY ≥95%

Synonyms

DTXSID901328876 | Oprea1_840736 | SMR000347949 | [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate | HMS2696M15 | Z18402615 | MLS001004356 | 2-(2,6-Dimethylmorpholino)-2-oxoethyl 2,6-dichlorobenzoate | AKOS033617000

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

anticancer

Specifications

Synonymes

DTXSID901328876 | Oprea1_840736 | SMR000347949 | [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate | HMS2696M15 | Z18402615 | MLS001004356 | 2-(2,6-Dimethylmorpholino)-2-oxoethyl 2,6-dichlorobenzoate | AKOS033617000

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Propriétés du produit

ALogP

3.896

Nombre de HBD

1

Liaison rotative

2

Noms et identifiants

Pubchem Sid

488194443

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194443

Sourires canoniques

CC1CN(CC(O1)C)C(=O)COC(=O)C2=C(C=CC=C2Cl)Cl

IUPAC Name

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate

InChIKey

UGTPXQXEBKMHJY-UHFFFAOYSA-N

INCHI

1S/C15H17Cl2NO4/c1-9-6-18(7-10(2)22-9)13(19)8-21-15(20)14-11(16)4-3-5-12(14)17/h3-5,9-10H,6-8H2,1-2H3

Isomères SMILES

CC1CN(CC(O1)C)C(=O)COC(=O)C2=C(C=CC=C2Cl)Cl

PubChem CID

3545684

Poids moléculaire

346.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 2-halobenzoic acids and derivatives Benzoyl derivatives Dichlorobenzenes Aryl chlorides Morpholines Vinylogous halides Tertiary carboxylic acid amides Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Oxazinane - Morpholine - Vinylogous halide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 346.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 345.053 Da
• Monoisotopic Mass: 345.053 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 400.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1