N-Desmethyl Asenapine - ≥95% , CAS No.128915-56-0

CAS: 128915-56-0 Cat. No.: N963286 Molecular Weight: 271.740

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1[C@H]2[C@H](CN1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
• IUPAC Name: (2S,6S)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
• InChIKey: DQUCRGAOGUQHJQ-ZIAGYGMSSA-N
• INCHI: 1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2/t13-,14-/m1/s1
• Molecular Weight: 271.740

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxepines
      • Subclass Dibenzoxepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxepines
• Subclass: Dibenzoxepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzoxepines
• Alternative Parents: Diarylethers Aralkylamines Benzenoids Aryl chlorides Pyrrolidines Oxacyclic compounds Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzoxepine - Diaryl ether - Aralkylamine - Aryl chloride - Aryl halide - Benzenoid - Pyrrolidine - Oxacycle - Azacycle - Secondary aliphatic amine - Ether - Secondary amine - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzoxepines. These are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.
• 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: 271.740 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 271.076 Da
• Monoisotopic Mass: 271.076 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 337.000
• 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