4-Indolylacetat - ≥99% , CAS No.5585-96-6

CAS: 5585-96-6 Cat. No.: L115488 Summenformel: C₁₀H₉NO₂ Molekulargewicht: 175.18 EG-Nummer: 881-373-4

GRADE & PURITY ≥99%

Synonyms

4-Indolyl acetate | MFCD00010678 | 4-Acetoxy indole | DTXSID70342707 | A-0300 | A830841 | 4-Indolyl acetate, 99% | acetic acid 1H-indol-4-yl ester | SY004859 | AKOS015837973 | 4-Acetoxyindole | AS-31131 | 1H-Indol-4-yl acetate # | SCHEMBL594038 | AB01042

Storage

Lagerung bei 2-8°C

Shipped In

Nasses Eis

Übersicht

Anwendung：

4-Indolylacetat wurde als Standard in einem Protokoll zur Optimierung der Peakkapazität von Gradienten-Reversed-Phase-Chromatographen für die Trennung von kleinen Molekülen verwendet: 1) HIV-1-Anheftungsinhibitoren; 2) Prostanoid-EP3-Rezeptor-Antagonisten als neuartiges Mittel gegen Thrombozytenaggregationsstörungen; 3) Indolylnitroalkanen durch N-Bromsuccinimid-katalysierte Synthese; 4) Psilocybin als Arzneimittel;

Specifications

Synonyme

4-Indolyl acetate | MFCD00010678 | 4-Acetoxy indole | DTXSID70342707 | A-0300 | A830841 | 4-Indolyl acetate, 99% | acetic acid 1H-indol-4-yl ester | SY004859 | AKOS015837973 | 4-Acetoxyindole | AS-31131 | 1H-Indol-4-yl acetate # | SCHEMBL594038 | AB01042

Spezifikationen & Reinheit

≥99%

Storage

Lagerung bei 2-8°C

Verschickt in

Nasses Eis

Reinheit

≥99%

Namen und Kennungen

• Pubchem Sid: 488190449
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190449
• Kanonisches Lächeln: CC(=O)OC1=CC=CC2=C1C=CN2
• IUPAC Name: 1H-indol-4-yl acetate
• InChIKey: ZXDMUHFTJWEDEF-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO2/c1-7(12)13-10-4-2-3-9-8(10)5-6-11-9/h2-6,11H,1H3
• Isomere SMILES: CC(=O)OC1=CC=CC2=C1C=CN2
• WGK Deutschland: 3
• Molekulargewicht: 175.18
• Reaxy-Rn: 143040
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=143040&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Benzenoids Pyrroles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility：Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• Schmelzpunkt (°C): 100-102°C
• Molekulargewicht: 175.180 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 175.063 Da
• Monoisotopic Mass: 175.063 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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