3-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazole-5-carboxylic acid - ≥97% , CAS No.1491131-49-7

CAS: 1491131-49-7 Cat. No.: D957015 Peso molecular: 230.220 Número EC: 962-263-6

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: C1COC2=C1C=C(C=C2)C3=NNC(=C3)C(=O)O
• IUPAC Name: 3-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazole-5-carboxylic acid
• InChIKey: GYFIJYCMAQEVEK-UHFFFAOYSA-N
• INCHI: 1S/C12H10N2O3/c15-12(16)10-6-9(13-14-10)7-1-2-11-8(5-7)3-4-17-11/h1-2,5-6H,3-4H2,(H,13,14)(H,15,16)
• Peso molecular: 230.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Coumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Coumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarans
• Alternative Parents: Pyrazole carboxylic acids and derivatives Alkyl aryl ethers Benzenoids Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Alkyl aryl ether - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Carboxylic acid derivative - Carboxylic acid - Ether - Oxacycle - Azacycle - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran 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: 230.220 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 230.069 Da
• Monoisotopic Mass: 230.069 Da
• Topological Polar Surface Area: 75.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 310.000
• 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