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

CAS: 5585-96-6 Cat. No.: L115488 Fórmula: C₁₀H₉NO₂ Peso molecular: 175.18 Número EC: 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

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Application：

4-Indolyl acetate has been employed as standard in a protocol for the optimization of gradient reversed phase chromatographic peak capacity for separation of small molecules：Reactant for preparation of: 1) Inhibitors of HIV-1 attachment; 2)Prostanoid EP3 receptor antagonist, as a novel antiplatelet agent; 3) Indolyl-nitroalkanes via N-bromosuccinimide catalyzed synthesis; 4) Psilocybin as a medicinal agent;

Specifications

Sinónimos

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

Especificaciones y pureza

≥99%

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

≥99%

Nombres e identificadores

• Pubchem Sid: 488190449
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190449
• Sonrisas canónicas: 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
• Isómeros SMILES: CC(=O)OC1=CC=CC2=C1C=CN2
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Solubility：Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• Punto de fusión (°C): 100-102°C
• Peso molecular: 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