Ethyl 5-hydroxy-2-methylindole-3-carboxylate - ≥97% , CAS No.7598-91-6

CAS: 7598-91-6 Cat. No.: E123371 Fórmula: C₁₂H₁₃NO₃ Peso molecular: 219.24 Número EC: 231-507-7

GRADE & PURITY ≥97%

Synonyms

cid_82073 | Oprea1_574903 | BBL012755 | 3-carbethoxy-5-hydroxy-2-methylindole | ethyl 2-methyl-5-oxidanyl-1H-indole-3-carboxylate | HMS1397I12 | 5-Hydroxy-2-methyl-1H-indole-3-carboxylicacid,ethylester | AC-23422 | SDCCGMLS-0034936.P003 | 4'-Cyano-4-hexyl

Storage

Room temperature

Shipped In

Normal

Descripción general

Reactant for preparation of: 1.Potential anti-inflammatory and analgesic agents. 2.Histamine-3 receptor inverse agonists for the treatment of obesity. 3.Tubulin Polymerization Inhibitors. 4.4,7-dioxoindole-3-methyl prodrugs. 5.Antagonists at M4 muscarinic receptors.

Specifications

Sinónimos

cid_82073 | Oprea1_574903 | BBL012755 | 3-carbethoxy-5-hydroxy-2-methylindole | ethyl 2-methyl-5-oxidanyl-1H-indole-3-carboxylate | HMS1397I12 | 5-Hydroxy-2-methyl-1H-indole-3-carboxylicacid,ethylester | AC-23422 | SDCCGMLS-0034936.P003 | 4'-Cyano-4-hexyl

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

488186043

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186043

Sonrisas canónicas

CCOC(=O)C1=C(NC2=C1C=C(C=C2)O)C

IUPAC Name

ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate

InChIKey

BSNHKSUAAMJXBB-UHFFFAOYSA-N

INCHI

1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3

Isómeros SMILES

CCOC(=O)C1=C(NC2=C1C=C(C=C2)O)C

WGK Alemania

3

Peso molecular

219.24

Reaxy-Rn

177214

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=177214&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: Hydroxyindoles Indoles Pyrrole carboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Hydroxyindole - Indole - Pyrrole-3-carboxylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Vinylogous amide - Pyrrole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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

Objetivos asociados (humanos)

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)

Discover Target: MAPK10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)

Discover Target: HSP90AA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 205-208°C
• Peso molecular: 219.240 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 219.09 Da
• Monoisotopic Mass: 219.09 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 269.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 7598-91-6, the molecular formula is C12H13NO3, and the molecular weight is 219.24 g/mol. InChIKey BSNHKSUAAMJXBB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.