Bisoxatin - ≥95% , CAS No.17692-24-9

CAS: 17692-24-9 Cat. No.: B1058055 分子式: C₂₀H₁₅NO₄ 分子量: 333.34 PubChem CID: 28689

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

アクションタイプ

INHIBITOR

純度

≥95%

名前と識別子

• カノニカル・スマイル: 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)
• 異性体SMILES: C1=CC=C2C(=C1)NC(=O)C(O2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
• PubChem CID: 28689
• 分子量: 333.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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