2-(5-Hydroxybenzo[d]isoxazol-3-yl)acetic Acid - ≥95% , CAS No.34173-03-0

CAS: 34173-03-0 Cat. No.: A692178 Peso molecular: 193.16 Número EC: 892-987-7 PubChem CID: 53867850

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 0.8

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1O)C(=NO2)CC(=O)O
• IUPAC Name: 2-(5-hydroxy-1,2-benzoxazol-3-yl)acetic acid
• InChIKey: HBALLWSUQCOFSN-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO4/c11-5-1-2-8-6(3-5)7(10-14-8)4-9(12)13/h1-3,11H,4H2,(H,12,13)
• Isómeros SMILES: C1=CC2=C(C=C1O)C(=NO2)CC(=O)O
• PubChem CID: 53867850
• Peso molecular: 193.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzisoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzisoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzisoxazoles
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Isoxazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Azole - Isoxazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a 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: 193.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 193.038 Da
• Monoisotopic Mass: 193.038 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• 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