3-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-(2-naphthyl)-1-propanone , CAS No.477334-35-3

CAS: 477334-35-3 Cat. No.: D1230874 Molecular Weight: 333.39 EC Number: 650-938-5 PubChem CID: 4672027

Storage

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Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)NCCC(=O)C3=CC4=CC=CC=C4C=C3
• IUPAC Name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-naphthalen-2-ylpropan-1-one
• InChIKey: QPILMQWJZQULLC-UHFFFAOYSA-N
• INCHI: 1S/C21H19NO3/c23-19(17-6-5-15-3-1-2-4-16(15)13-17)9-10-22-18-7-8-20-21(14-18)25-12-11-24-20/h1-8,13-14,22H,9-12H2
• Isomeric SMILES: C1COC2=C(O1)C=CC(=C2)NCCC(=O)C3=CC4=CC=CC=C4C=C3
• PubChem CID: 4672027
• Molecular Weight: 333.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Benzo-1,4-dioxanes Aryl alkyl ketones Secondary alkylarylamines Alkyl aryl ethers Para dioxins Beta-amino ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Benzodioxane - Naphthalene - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Beta-aminoketone - Para-dioxin - Ketone - Oxacycle - Ether - Secondary amine - Organoheterocyclic compound - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic 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

Chemical and Physical Properties

• Molecular Weight: 333.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 333.136 Da
• Monoisotopic Mass: 333.136 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 454.000
• 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