6-Chloro-1,2,3,4,9,10-hexahydroacridin-9-one - ≥95% , CAS No.334504-68-6

CAS: 334504-68-6 Cat. No.: C1327738 Molecular Weight: 233.69 PubChem CID: 2870225

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C(=O)C3=C(N2)C=C(C=C3)Cl
• IUPAC Name: 6-chloro-2,3,4,10-tetrahydro-1H-acridin-9-one
• InChIKey: HIIMAULBOMFTFN-UHFFFAOYSA-N
• INCHI: 1S/C13H12ClNO/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13(10)16/h5-7H,1-4H2,(H,15,16)
• Isomeric SMILES: C1CCC2=C(C1)C(=O)C3=C(N2)C=C(C=C3)Cl
• PubChem CID: 2870225
• Molecular Weight: 233.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Benzoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Acridines
• Alternative Parents: Hydroquinolones Chloroquinolines Hydroquinolines Pyridines and derivatives Benzenoids Aryl chlorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acridine - Dihydroquinolone - Haloquinoline - Chloroquinoline - Dihydroquinoline - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine 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: 233.690 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 233.061 Da
• Monoisotopic Mass: 233.061 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 350.000
• 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