4-(4-Amino-2-methylphenyl)morpholin-3-one - ≥95% , CAS No.482308-10-1

CAS: 482308-10-1 Cat. No.: A1054566 PubChem CID: 23105288

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: CC1=C(C=CC(=C1)N)N2CCOCC2=O
• IUPAC Name: 4-(4-amino-2-methylphenyl)morpholin-3-one
• InChIKey: KGPAZBJHRVLNJU-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O2/c1-8-6-9(12)2-3-10(8)13-4-5-15-7-11(13)14/h2-3,6H,4-5,7,12H2,1H3
• Isómeros SMILES: CC1=C(C=CC(=C1)N)N2CCOCC2=O
• PubChem CID: 23105288

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Diaminotoluenes Aniline and substituted anilines Tertiary carboxylic acid amides Lactams Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Diaminotoluene - Aminotoluene - Aniline or substituted anilines - Toluene - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Amine - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Primary amine - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 206.240 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 206.106 Da
• Monoisotopic Mass: 206.106 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 245.000
• 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