Acedan , CAS No.68520-00-3

CAS: 68520-00-3 Cat. No.: A669852 Formule: C₁₄H₁₅NO Poids moléculaire: 213.28 PubChem CID: 15333970

Storage

Room temperature

Spécifications

Conditions de stockage de stockage

Room temperature

Propriétés du produit

ALogP

3

Noms et identifiants

Sourires canoniques

CN(C)C1=CC2C(C=C1)=CC(C(C)=O)=CC=2

IUPAC Name

1-[6-(dimethylamino)naphthalen-2-yl]ethanone

InChIKey

FUVQYVZTQJOEQT-UHFFFAOYSA-N

INCHI

1S/C14H15NO/c1-10(16)11-4-5-13-9-14(15(2)3)7-6-12(13)8-11/h4-9H,1-3H3

Isomères SMILES

CC(=O)C1=CC2=C(C=C1)C=C(C=C2)N(C)C

PubChem CID

15333970

Poids moléculaire

213.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Acetophenones Dialkylarylamines Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Acetophenone - Tertiary aliphatic/aromatic amine - Aryl ketone - Dialkylarylamine - Aryl alkyl ketone - Ketone - Tertiary amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 213.270 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 213.115 Da
• Monoisotopic Mass: 213.115 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 261.000
• 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