Mls002608293 , CAS No.6307-22-8

CAS: 6307-22-8 Cat. No.: M1043459 Peso molecular: 311.77 Número EC: 665-992-5 PubChem CID: 237490

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CCNC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
• IUPAC Name: 2-chloro-3-(2-phenylethylamino)naphthalene-1,4-dione
• InChIKey: PNCKVMGGVODNEF-UHFFFAOYSA-N
• INCHI: 1S/C18H14ClNO2/c19-15-16(20-11-10-12-6-2-1-3-7-12)18(22)14-9-5-4-8-13(14)17(15)21/h1-9,20H,10-11H2
• Isómeros SMILES: C1=CC=C(C=C1)CCNC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
• PubChem CID: 237490
• Peso molecular: 311.77

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Phenethylamines Quinones Aryl ketones Aralkylamines Vinylogous halides Vinylogous amides Alpha-chloroketones Vinyl chlorides Enamines Dialkylamines Chloroalkenes Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthoquinone - Phenethylamine - Quinone - Aryl ketone - Aralkylamine - Monocyclic benzene moiety - Alpha-haloketone - Alpha-chloroketone - Vinylogous halide - Vinylogous amide - Ketone - Secondary aliphatic amine - Enamine - Secondary amine - Vinyl chloride - Vinyl halide - Chloroalkene - Haloalkene - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxygen compound - Organopnictogen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• 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

Propiedades químicas y físicas

• Peso molecular: 311.800 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 311.071 Da
• Monoisotopic Mass: 311.071 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 479.000
• 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