Oxynitidine , CAS No.548-31-2

CAS: 548-31-2 Cat. No.: O1029646 Molecular Weight: 363.400

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=CC(=C(C=C5C1=O)OC)OC
• IUPAC Name: 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one
• InChIKey: TVYBYUSEIMYSFA-UHFFFAOYSA-N
• INCHI: 1S/C21H17NO5/c1-22-20-12(5-4-11-6-18-19(7-13(11)20)27-10-26-18)14-8-16(24-2)17(25-3)9-15(14)21(22)23/h4-9H,10H2,1-3H3
• Molecular Weight: 363.400

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: Phenanthridines and derivatives
• Alternative Parents: Hydroquinolones Isoquinolones and derivatives Hydroquinolines Naphthalenes Benzodioxoles Anisoles Pyridinones Alkyl aryl ethers Heteroaromatic compounds Lactams Oxacyclic compounds Acetals Azacyclic compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthridine - Dihydroquinolone - Isoquinolone - Dihydroquinoline - Isoquinoline - Naphthalene - Benzodioxole - Anisole - Alkyl aryl ether - Pyridinone - Benzenoid - Pyridine - Heteroaromatic compound - Lactam - Acetal - Ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.
• 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: 363.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 363.111 Da
• Monoisotopic Mass: 363.111 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 585.000
• 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