Methyl 4-hydroxy-1H-indole-6-carboxylate - ≥98% , CAS No.77140-48-8

CAS: 77140-48-8 Cat. No.: M194996 Peso molecular: 191.18

GRADE & PURITY ≥98%

Synonyms

A865353 | MFCD04973985 | 4-Hydroxy-6-methoxycarbonyl indole | AKOS006240491 | DTXSID50545779 | Methyl 4-hydroxyindole-6-carboxylate | 4-HYDROXY-1H-INDOLE-6-CARBOXYLIC ACID METHYL ESTER | A1-04771 | SB14878 | DS-2775 | 4-hydroxy-6-methoxycarbonyl indole, A

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

A865353 | MFCD04973985 | 4-Hydroxy-6-methoxycarbonyl indole | AKOS006240491 | DTXSID50545779 | Methyl 4-hydroxyindole-6-carboxylate | 4-HYDROXY-1H-INDOLE-6-CARBOXYLIC ACID METHYL ESTER | A1-04771 | SB14878 | DS-2775 | 4-hydroxy-6-methoxycarbonyl indole, A

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504767462
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767462
• Sonrisas canónicas: COC(=O)C1=CC2=C(C=CN2)C(=C1)O
• IUPAC Name: methyl 4-hydroxy-1H-indole-6-carboxylate
• InChIKey: YCLHTEHHXRJHKC-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO3/c1-14-10(13)6-4-8-7(2-3-11-8)9(12)5-6/h2-5,11-12H,1H3
• Isómeros SMILES: COC(=O)C1=CC2=C(C=CN2)C(=C1)O
• Peso molecular: 191.18
• Reaxy-Rn: 9848126
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9848126&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: Hydroxyindoles Indoles 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyrroles Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Hydroxyindole - Indole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Heteroaromatic compound - Methyl ester - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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

• Solubilidad: Slightly soluble in water (2.5 g/L) (25°C).
• Sensibilidad: heat sensitive
• Peso molecular: 191.180 g/mol
• XLogP3: 1.500
• 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