3-Formyl-1H-indole-4-carboxylic acid - ≥96% , CAS No.208772-46-7

CAS: 208772-46-7 Cat. No.: F182699 Peso molecular: 189.2 Número EC: 116-706-8

GRADE & PURITY ≥96%

Synonyms

A879367 | STK788317 | 1H-Indole-4-carboxylic acid, 3-formyl- | 3-Formyl-1H-indole-4-carboxylicacid | F15917 | NCGC00342940-01 | BBL012845 | AKOS005135834 | Z1198235077 | VS-03553 | MFCD09864030 | SCHEMBL5002752 | 3-formyl-1H-indole-4-carboxylic acid | EN3

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A879367 | STK788317 | 1H-Indole-4-carboxylic acid, 3-formyl- | 3-Formyl-1H-indole-4-carboxylicacid | F15917 | NCGC00342940-01 | BBL012845 | AKOS005135834 | Z1198235077 | VS-03553 | MFCD09864030 | SCHEMBL5002752 | 3-formyl-1H-indole-4-carboxylic acid | EN3

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C2C(=C1)NC=C2C=O)C(=O)O
• IUPAC Name: 3-formyl-1H-indole-4-carboxylic acid
• InChIKey: GLURRHBQBOQINO-UHFFFAOYSA-N
• INCHI: 1S/C10H7NO3/c12-5-6-4-11-8-3-1-2-7(9(6)8)10(13)14/h1-5,11H,(H,13,14)
• Isómeros SMILES: C1=CC(=C2C(=C1)NC=C2C=O)C(=O)O
• Peso molecular: 189.2
• Reaxy-Rn: 13675626
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13675626&ln=

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
• Alternative Parents: Indoles Aryl-aldehydes Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Aryl-aldehyde - Substituted pyrrole - Benzenoid - Vinylogous amide - Pyrrole - Heteroaromatic compound - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Aldehyde - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group 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: 189.170 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 189.043 Da
• Monoisotopic Mass: 189.043 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 254.000
• 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