1-(1,3-Benzodioxol-5-YL)-3-(4-methoxyanilino)-1-propanone - ≥95% , CAS No.477333-83-8

CAS: 477333-83-8 Cat. No.: B974239 Peso molecular: 299.33 Número EC: 651-019-1 PubChem CID: 4670116

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)NCCC(=O)C2=CC3=C(C=C2)OCO3
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propan-1-one
• InChIKey: VKFLWHINDMBXOT-UHFFFAOYSA-N
• INCHI: 1S/C17H17NO4/c1-20-14-5-3-13(4-6-14)18-9-8-15(19)12-2-7-16-17(10-12)22-11-21-16/h2-7,10,18H,8-9,11H2,1H3
• Isómeros SMILES: COC1=CC=C(C=C1)NCCC(=O)C2=CC3=C(C=C2)OCO3
• PubChem CID: 4670116
• Peso molecular: 299.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Aminophenyl ethers Methoxyanilines Anisoles Aryl alkyl ketones Phenylalkylamines Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Secondary alkylarylamines Beta-amino ketones Oxacyclic compounds Acetals Hydrocarbon derivatives Aldehydes Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Methoxyaniline - Aminophenyl ether - Anisole - Phenol ether - Aryl ketone - Aryl alkyl ketone - Aniline or substituted anilines - Phenylalkylamine - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Beta-aminoketone - Benzenoid - Ketone - Oxacycle - Acetal - Ether - Secondary amine - Organic oxide - Amine - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aldehyde - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 299.320 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 299.116 Da
• Monoisotopic Mass: 299.116 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 368.000
• 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