6-Methoxyindole-2-carboxylic acid - ≥95% , CAS No.16732-73-3

CAS: 16732-73-3 Cat. No.: M128092 Peso molecular: 191.18 Número EC: 692-318-7

GRADE & PURITY ≥95%

Synonyms

6-Methoxy-1H-indole-2-carboxylic acid # | BB 0237257 | Z119989552 | FT-0637414 | CCG-139914 | 6-Methoxy-1H-indole-2-carboxylic acid | 6-Methoxyindole-2-carboxylic acid | Q-101970 | F2158-0744 | 6-Methoxy-1H-indole-2-carboxylicacid | HMS3446G14 | Indole-2-

Storage

Room temperature

Shipped In

Normal

Descripción general

Usually used as reactants for demethylation reactions using ionic liquids under microwave irradiation,preparation of pyrazinoindoledione via Ugi reaction and microwave-assisted cyclization,preparation of isoquinolinecarboxamides and their derivatives as opioid receptor antagonists,preparation of acylaminoalkylindoles as MT2-selective melatonin antagonists;And also used in the synthetic intermediate for preparation of indole fatty alcohol derivatives.

Specifications

Sinónimos

6-Methoxy-1H-indole-2-carboxylic acid # | BB 0237257 | Z119989552 | FT-0637414 | CCG-139914 | 6-Methoxy-1H-indole-2-carboxylic acid | 6-Methoxyindole-2-carboxylic acid | Q-101970 | F2158-0744 | 6-Methoxy-1H-indole-2-carboxylicacid | HMS3446G14 | Indole-2-

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488189691
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189691
• Sonrisas canónicas: COC1=CC2=C(C=C1)C=C(N2)C(=O)O
• IUPAC Name: 6-methoxy-1H-indole-2-carboxylic acid
• InChIKey: XNBGANWAZJWOHS-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO3/c1-14-7-3-2-6-4-9(10(12)13)11-8(6)5-7/h2-5,11H,1H3,(H,12,13)
• Isómeros SMILES: COC1=CC2=C(C=C1)C=C(N2)C(=O)O
• WGK Alemania: 3
• Peso molecular: 191.18
• Reaxy-Rn: 156983
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=156983&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 and derivatives
• Alternative Parents: Indoles Pyrrole 2-carboxylic acids Anisoles Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Anisole - Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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

• Solubilidad: DMSO (Slightly)
• Punto de fusión (°C): 198-203°C
• Peso molecular: 191.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 191.058 Da
• Monoisotopic Mass: 191.058 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 231.000
• 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