11-Chloro-2-methyl-2,3-dihydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1-one - ≥98% , CAS No.1012884-46-6

CAS: 1012884-46-6 Cat. No.: C710688 Molecular Weight: 297.74 EC Number: 639-771-9

GRADE & PURITY ≥98%

Synonyms

11-Chloro-2,3-dihydro-2-Methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c] | 11-Chloro-2,3-dihydro-2-Methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

11-Chloro-2, 3-dihydro-2-Methyl-1H-dibenz[2, 3:6, 7]oxepino[4, 5-c] | 11-Chloro-2, 3-dihydro-2-Methyl-1H-dibenz[2, 3:6, 7]oxepino[4, 5-c]

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: CN1CC2=C(C1=O)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
• IUPAC Name: 17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-3-one
• InChIKey: KXKUDCTZEMWVDQ-UHFFFAOYSA-N
• INCHI: 1S/C17H12ClNO2/c1-19-9-13-11-4-2-3-5-14(11)21-15-7-6-10(18)8-12(15)16(13)17(19)20/h2-8H,9H2,1H3
• Isomeric SMILES: CN1CC2=C(C1=O)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
• Alternate CAS: 1012884-46-6
• Molecular Weight: 297.74

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 Benzenoids Aryl chlorides Tertiary carboxylic acid amides Pyrrolines Lactams Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzoxepine - Diaryl ether - Aryl chloride - Aryl halide - Benzenoid - Tertiary carboxylic acid amide - Pyrroline - Carboxamide group - Lactam - Carboxylic acid derivative - Oxacycle - Ether - Azacycle - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - 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: 297.700 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 297.056 Da
• Monoisotopic Mass: 297.056 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 489.000
• Isotope Atom Count: 0
• 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