WAY-345057 - ≥95% , CAS No.312591-60-9

CAS: 312591-60-9 Cat. No.: W417470 Summenformel: C₂₁H₂₂N₂O₃ Molekulargewicht: 350.41 PubChem CID: 2880626

GRADE & PURITY ≥95%

Synonyms

2-(4-Oxo-4-(piperidin-1-yl)butyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Übersicht

PfENT1 inhibitor; Inhibitor of Plasmodium falciparum equilibrative nucleoside transporter type 1;

Specifications

Synonyme

2-(4-Oxo-4-(piperidin-1-yl)butyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

Spezifikationen & Reinheit

≥95%

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

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

Reinheit

≥95%

Produkteigenschaften

ALogP

2.523

Rotationsfähige Bindung

4

Namen und Kennungen

Pubchem Sid

488194112

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194112

Kanonisches Lächeln

C1CCN(CC1)C(=O)CCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

IUPAC Name

2-(4-oxo-4-piperidin-1-ylbutyl)benzo[de]isoquinoline-1,3-dione

InChIKey

OVDHZHUNEIXCAJ-UHFFFAOYSA-N

INCHI

1S/C21H22N2O3/c24-18(22-12-2-1-3-13-22)11-6-14-23-20(25)16-9-4-7-15-8-5-10-17(19(15)16)21(23)26/h4-5,7-10H,1-3,6,11-14H2

Isomere SMILES

C1CCN(CC1)C(=O)CCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

PubChem CID

2880626

Molekulargewicht

350.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes N-acylpiperidines N-substituted carboxylic acid imides Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Naphthalene - N-acyl-piperidine - Benzenoid - Piperidine - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 350.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 350.163 Da
• Monoisotopic Mass: 350.163 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 540.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 312591-60-9, the molecular formula is C21H22N2O3, and the molecular weight is 350.41 g/mol. InChIKey OVDHZHUNEIXCAJ-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.