Cdc-801 - ≥98% , CAS No.192819-27-5

CAS: 192819-27-5 Cat. No.: C1323047 PubChem CID: 9844338

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(CC(=O)N)N2C(=O)C3=CC=CC=C3C2=O)OC4CCCC4
• IUPAC Name: 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
• InChIKey: DDYUBCCTNHWSQM-UHFFFAOYSA-N
• INCHI: 1S/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26)
• Isomeric SMILES: COC1=C(C=C(C=C1)C(CC(=O)N)N2C(=O)C3=CC=CC=C3C2=O)OC4CCCC4
• Alternate CAS: 192819-27-5,467421-06-3
• PubChem CID: 9844338

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers N-substituted carboxylic acid imides Fatty amides Primary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty amide - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

• Molecular Weight: 408.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 408.169 Da
• Monoisotopic Mass: 408.169 Da
• Topological Polar Surface Area: 98.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 638.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1