Bisoxatin - ≥95% , CAS No.17692-24-9

CAS: 17692-24-9 Cat. No.: B1058055 Formule: C₂₀H₁₅NO₄ Poids moléculaire: 333.34 PubChem CID: 28689

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Type d'action

INHIBITOR

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1=CC=C2C(=C1)NC(=O)C(O2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
• IUPAC Name: 2,2-bis(4-hydroxyphenyl)-4H-1,4-benzoxazin-3-one
• InChIKey: BPKUDUSVDVLOPY-UHFFFAOYSA-N
• INCHI: 1S/C20H15NO4/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)19(24)21-17-3-1-2-4-18(17)25-20/h1-12,22-23H,(H,21,24)
• Isomères SMILES: C1=CC=C2C(=C1)NC(=O)C(O2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
• PubChem CID: 28689
• Poids moléculaire: 333.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzoxazinones Benzomorpholines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Benzoxazinone - Benzomorpholine - Benzoxazine - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Oxazinane - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Ether - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 333.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 333.1 Da
• Monoisotopic Mass: 333.1 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 458.000
• 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