2-benzyl-octahydro-1H-isoindol-4-one - ≥97% , CAS No.879687-90-8

CAS: 879687-90-8 Cat. No.: B636096 Molecular Weight: 229.32 EC Number: 981-971-6 PubChem CID: 43811203

GRADE & PURITY ≥97%

Synonyms

2-Benzyl-octahydro-isoindol-4-one | 2-Benzylhexahydro-1H-isoindol-4(2H)-one | 2-benzyloctahydro-4H-isoindol-4-one | CEOKBKQHDGSNSQ-UHFFFAOYSA-N | CCG-347064 | DTXSID20656482 | EN300-128805 | AKOS005073275 | SY147813 | SCHEMBL1904392 | 2-benzyl-octahydro-1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-Benzyl-octahydro-isoindol-4-one | 2-Benzylhexahydro-1H-isoindol-4(2H)-one | 2-benzyloctahydro-4H-isoindol-4-one | CEOKBKQHDGSNSQ-UHFFFAOYSA-N | CCG-347064 | DTXSID20656482 | EN300-128805 | AKOS005073275 | SY147813 | SCHEMBL1904392 | 2-benzyl-octahydro-1

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC2CN(CC2C(=O)C1)CC3=CC=CC=C3
• IUPAC Name: 2-benzyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one
• InChIKey: CEOKBKQHDGSNSQ-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO/c17-15-8-4-7-13-10-16(11-14(13)15)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2
• Isomeric SMILES: C1CC2CN(CC2C(=O)C1)CC3=CC=CC=C3
• Alternate CAS: 879687-90-8
• PubChem CID: 43811203
• Molecular Weight: 229.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Isoindoles Phenylmethylamines Benzylamines Aralkylamines N-alkylpyrrolidines Trialkylamines Ketones Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - Benzylamine - Phenylmethylamine - Aralkylamine - Benzenoid - N-alkylpyrrolidine - Monocyclic benzene moiety - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Amine - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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: 229.320 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 229.147 Da
• Monoisotopic Mass: 229.147 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 283.000
• 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