4-(difluoromethoxy)-5-methoxy-1H-indole-2-carboxylic Acid - ≥95% , CAS No.885524-97-0

CAS: 885524-97-0 Cat. No.: D1002607 Peso molecular: 257.190 Número EC: 123-706-1

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C2=C(C=C1)NC(=C2)C(=O)O)OC(F)F
• IUPAC Name: 4-(difluoromethoxy)-5-methoxy-1H-indole-2-carboxylic acid
• InChIKey: KPONUKNKUYUEGQ-UHFFFAOYSA-N
• INCHI: 1S/C11H9F2NO4/c1-17-8-3-2-6-5(9(8)18-11(12)13)4-7(14-6)10(15)16/h2-4,11,14H,1H3,(H,15,16)
• Peso molecular: 257.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Indoles Pyrrole 2-carboxylic acids Anisoles Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Anisole - Phenol ether - Pyrrole-2-carboxylic acid or derivatives - Pyrrole-2-carboxylic acid - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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: 257.190 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 257.05 Da
• Monoisotopic Mass: 257.05 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 315.000
• 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