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

CAS: 5585-96-6 Cat. No.: L115488 분자식: C₁₀H₉NO₂ 분자량: 175.18 EC 번호: 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

개요

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

동의어

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

사양 및 순도

≥99%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥99%

이름과 식별자

• Pubchem Sid: 488190449
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190449
• 정식 스마일: 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
• 이성체 SMILES: CC(=O)OC1=CC=CC2=C1C=CN2
• WGK 독일: 3
• 분자량: 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
    • 분류 Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Solubility：Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• 녹는점(°C): 100-102°C
• 분자량: 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