Morazone , CAS No.6536-18-1

CAS: 6536-18-1 Cat. No.: M1356199 Formula: C₂₃H₂₇N₃O₂ Peso molecolare: 377.48 PubChem CID: 39609

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: CC1C(OCCN1CC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C4=CC=CC=C4
• IUPAC Name: 1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one
• InChIKey: OOGNFQMTGRZRAB-UHFFFAOYSA-N
• INCHI: 1S/C23H27N3O2/c1-17-21(23(27)26(24(17)3)20-12-8-5-9-13-20)16-25-14-15-28-22(18(25)2)19-10-6-4-7-11-19/h4-13,18,22H,14-16H2,1-3H3
• Isomeri SMILES: CC1C(OCCN1CC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C4=CC=CC=C4
• PubChem CID: 39609
• Peso molecolare: 377.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Phenylpyrazoles Aralkylamines Pyrazolones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Trialkylamines Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Phenylpyrazole - Aralkylamine - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Lactam - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Ether - Dialkyl ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 377.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 377.21 Da
• Monoisotopic Mass: 377.21 Da
• Topological Polar Surface Area: 36.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 593.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1