Ethyl 1-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)piperidine-4-carboxylate , CAS No.135127-54-7

CAS: 135127-54-7 Cat. No.: E957904 Peso molecular: 347.8 PubChem CID: 2768364

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)Cl
• IUPAC Name: ethyl 1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate
• InChIKey: ZCMSHFUPDHQEHF-UHFFFAOYSA-N
• INCHI: 1S/C18H18ClNO4/c1-2-24-18(23)11-7-9-20(10-8-11)15-14(19)16(21)12-5-3-4-6-13(12)17(15)22/h3-6,11H,2,7-10H2,1H3
• Isómeros SMILES: CCOC(=O)C1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)Cl
• PubChem CID: 2768364
• Peso molecular: 347.8

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: Piperidinecarboxylic acids Aryl ketones Quinones Vinylogous halides Vinylogous amides Alpha-chloroketones Amino acids and derivatives Trialkylamines Carboxylic acid esters Monocarboxylic acids and derivatives Enamines Chloroalkenes Vinyl chlorides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthoquinone - Piperidinecarboxylic acid - Quinone - Aryl ketone - Piperidine - Alpha-haloketone - Alpha-chloroketone - Vinylogous amide - Vinylogous halide - Amino acid or derivatives - Carboxylic acid ester - Ketone - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Enamine - Monocarboxylic acid or derivatives - Azacycle - Chloroalkene - Haloalkene - Organoheterocyclic compound - Vinyl chloride - Vinyl halide - Organochloride - Organohalogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic 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: 347.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 347.092 Da
• Monoisotopic Mass: 347.092 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 578.000
• 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