2-Chloro-11-(4-methyl-1-piperazinyl-D8)-dibenz[b,f][1,4]oxazepine , CAS No.1189455-63-7

CAS: 1189455-63-7 Cat. No.: C936918 EC Number: 111-980-5 PubChem CID: 46782087

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl
• IUPAC Name: 8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
• InChIKey: XJGVXQDUIWGIRW-JNJBWJDISA-N
• INCHI: 1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3/i8D2,9D2,10D2,11D2
• Isomeric SMILES: [2H]C1(C(N(C(C(N1C)([2H])[2H])([2H])[2H])C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl)([2H])[2H])[2H]
• PubChem CID: 46782087

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazepines
      • Subclass Dibenzoxazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazepines
• Subclass: Dibenzoxazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzoxazepines
• Alternative Parents: Diarylethers N-methylpiperazines Imidolactams Benzenoids Aryl chlorides Trialkylamines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboxamidines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzoxazepine - Diaryl ether - N-methylpiperazine - N-alkylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Benzenoid - Imidolactam - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amidine - Carboxylic acid amidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Oxacycle - Ether - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Amine - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzoxazepines. These are compounds containing a dibenzoxazepine 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: 335.900 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 335.164 Da
• Monoisotopic Mass: 335.164 Da
• Topological Polar Surface Area: 28.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 450.000
• Isotope Atom Count: 8
• 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