(4aS,8aR)-2-Benzoyloctahydro-6(2H)-isoquinolinone - ≥90%(GC) , CAS No.52390-26-8

CAS: 52390-26-8 Cat. No.: A151365 Molecular Weight: 257.33

GRADE & PURITY ≥90%(GC)

Synonyms

(4aS,8aR)-2-Benzoyloctahydro-6(2H)-isoquinolinone | AKOS015839090 | (4AS,8aR)-2-benzoyloctahydroisoquinolin-6(2H)-one | D88938 | MFCD08276277 | DTXSID60482984 | SCHEMBL7323967 | B2420 | (4aS,8aR)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(4aS, 8aR)-2-Benzoyloctahydro-6(2H)-isoquinolinone | AKOS015839090 | (4AS, 8aR)-2-benzoyloctahydroisoquinolin-6(2H)-one | D88938 | MFCD08276277 | DTXSID60482984 | SCHEMBL7323967 | B2420 | (4aS, 8aR)-2-benzoyl-1, 3, 4, 4a, 5, 7, 8, 8a-octahydroisoquinolin-6-one

Specifications & Purity

≥90%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥90%(GC)

Names and Identifiers

• Canonical Smiles: C1CC(=O)CC2C1CN(CC2)C(=O)C3=CC=CC=C3
• IUPAC Name: (4aS,8aR)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
• InChIKey: OSZFDJVZOKTWRW-KBPBESRZSA-N
• INCHI: 1S/C16H19NO2/c18-15-7-6-14-11-17(9-8-13(14)10-15)16(19)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14-/m0/s1
• Isomeric SMILES: C1CC(=O)C[C@H]2[C@@H]1CN(CC2)C(=O)C3=CC=CC=C3
• Molecular Weight: 257.33
• Reaxy-Rn: 200515
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=200515&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Benzylisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Benzylisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylisoquinolines
• Alternative Parents: N-benzoylpiperidines Isoquinolones and derivatives Benzamides Benzoyl derivatives Tertiary carboxylic acid amides Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylisoquinoline - N-benzoylpiperidine - Isoquinolone - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Benzoyl - Monocyclic benzene moiety - Benzenoid - Piperidine - Tertiary carboxylic acid amide - Ketone - Carboxamide group - Cyclic ketone - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
• 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

• Solubility: Soluble in Methanol
• Specific Rotation[α]: -57° (C=1,MeOH)
• Molecular Weight: 257.329 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 257.142 Da
• Monoisotopic Mass: 257.142 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 360.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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