2-(3,7-Dihydroxy-dibenzo[b,f][1,4]oxazepin-11-yl)-benzoic acid - ≥97% , CAS No.13606-02-5

CAS: 13606-02-5 Cat. No.: D1037678 Peso molecular: 347.326 PubChem CID: 649468

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C2=NC3=C(C=C(C=C3)O)OC4=C2C=CC(=C4)O)C(=O)O
• IUPAC Name: 2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid
• InChIKey: FOPDVSATCFBKCH-UHFFFAOYSA-N
• INCHI: 1S/C20H13NO5/c22-11-5-7-15-17(9-11)26-18-10-12(23)6-8-16(18)21-19(15)13-3-1-2-4-14(13)20(24)25/h1-10,22-23H,(H,24,25)
• Isómeros SMILES: C1=CC=C(C(=C1)C2=NC3=C(C=C(C=C3)O)OC4=C2C=CC(=C4)O)C(=O)O
• PubChem CID: 649468
• Peso molecular: 347.326

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazepines
      • Subclass Dibenzoxazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazepines
• Subclass: Dibenzoxazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzoxazepines
• Alternative Parents: Diarylethers Benzoic acids Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Ketimines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzoxazepine - Diaryl ether - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Ketimine - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Azacycle - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Imine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dibenzoxazepines. These are compounds containing a dibenzoxazepine moiety, which consists of two benzene connected by an oxazepine ring.
• 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: 347.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 347.079 Da
• Monoisotopic Mass: 347.079 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 564.000
• 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