7-Chlorodebenzo[c,h]acridine - ≥97% , CAS No.859745-06-5

CAS: 859745-06-5 Cat. No.: C1009512 Molecular Weight: 313.8 EC Number: 841-794-6 PubChem CID: 126705430

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC3=C2N=C4C(=C3Cl)C=CC5=CC=CC=C54
• IUPAC Name: 13-chloro-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
• InChIKey: KXAUQHJDRHPCPU-UHFFFAOYSA-N
• INCHI: 1S/C21H12ClN/c22-19-17-11-9-13-5-1-3-7-15(13)20(17)23-21-16-8-4-2-6-14(16)10-12-18(19)21/h1-12H
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC3=C2N=C4C(=C3Cl)C=CC5=CC=CC=C54
• PubChem CID: 126705430
• Molecular Weight: 313.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Benzoquinolines
        • Level5 Acridines
          • Level6 Benzacridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Acridines
• Direct Parent: Benzacridines
• Alternative Parents: Chloroquinolines Naphthalenes Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benz-c-acridine - Haloquinoline - Chloroquinoline - Naphthalene - Benzenoid - Pyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzacridines. These are organic heterocyclic compounds with a structure characterized by a benzene ring fused to an acridine ring system.
• 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: 313.800 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 313.066 Da
• Monoisotopic Mass: 313.066 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 400.000
• 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