5-(4-Isopropylphenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine , CAS No.327069-35-2

CAS: 327069-35-2 Cat. No.: I1234166 Peso molecular: 368.5

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=CC=C(C=C1)C2N3C(CC(=N3)C4=CC=CC=C4)C5=CC=CC=C5O2
• IUPAC Name: 2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• InChIKey: HTEDHDXDXIPNOV-UHFFFAOYSA-N
• INCHI: 1S/C25H24N2O/c1-17(2)18-12-14-20(15-13-18)25-27-23(21-10-6-7-11-24(21)28-25)16-22(26-27)19-8-4-3-5-9-19/h3-15,17,23,25H,16H2,1-2H3
• Peso molecular: 368.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Aromatic monoterpenoids Phenylpropanes Cumenes Pyrazolines Oxacyclic compounds Hydrazones Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Benzoxazine - Monoterpenoid - Cumene - Phenylpropane - Monocyclic benzene moiety - Benzenoid - Pyrazoline - Oxacycle - Hydrazone - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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: 368.500 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 368.189 Da
• Monoisotopic Mass: 368.189 Da
• Topological Polar Surface Area: 24.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 559.000
• 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