Ethyl indole-3-carboxylate - ≥97% , CAS No.776-41-0

CAS: 776-41-0 Cat. No.: E124779 Summenformel: C₁₁H₁₁NO₂ Molekulargewicht: 189.21 EG-Nummer: 805-824-1

GRADE & PURITY ≥97%

Synonyms

XOUHVMVYFOXTMN-UHFFFAOYSA-N | BCP13136 | SY008262 | NSC 63796 | ethyl 1H-indole-3-carboxylate | NSC63796 | NSC-63796 | AKOS015854534 | 3-(Ethoxycarbonyl)indole | Ethyl indole-3-carboxylate, European Pharmacopoeia (EP) Reference Standard | UEW9VF3T3M | SY0

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyme

XOUHVMVYFOXTMN-UHFFFAOYSA-N | BCP13136 | SY008262 | NSC 63796 | ethyl 1H-indole-3-carboxylate | NSC63796 | NSC-63796 | AKOS015854534 | 3-(Ethoxycarbonyl)indole | Ethyl indole-3-carboxylate, European Pharmacopoeia (EP) Reference Standard | UEW9VF3T3M | SY0

Spezifikationen & Reinheit

≥97%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 504758093
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758093
• Kanonisches Lächeln: CCOC(=O)C1=CNC2=CC=CC=C21
• IUPAC Name: ethyl 1H-indole-3-carboxylate
• InChIKey: XOUHVMVYFOXTMN-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3
• Isomere SMILES: CCOC(=O)C1=CNC2=CC=CC=C21
• WGK Deutschland: 3
• Molekulargewicht: 189.21
• Reaxy-Rn: 147476
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=147476&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids 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 - Indole - Pyrrole-3-carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light sensitive
• Schmelzpunkt (°C): 120-124°C
• Molekulargewicht: 189.210 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 189.079 Da
• Monoisotopic Mass: 189.079 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• 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

Häufig gestellte Fragen

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 under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 776-41-0, the molecular formula is C11H11NO2, and the molecular weight is 189.21 g/mol. InChIKey XOUHVMVYFOXTMN-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.