5,6-Diacetoxyindole - ≥95% , CAS No.15069-79-1

CAS: 15069-79-1 Cat. No.: D154967 Molecular Weight: 233.22

GRADE & PURITY ≥95%

Synonyms

SCHEMBL1701759 | FT-0627232 | D90042 | (6-acetyloxy-1H-indol-5-yl) Acetate | A884143 | Acetic acid 6-acetoxy-1H-indol-5-yl ester | D-0760 | AS-57190 | D2317 | 1H-indole-5,6-diyl diacetate | AKOS015837952 | MFCD00152051 | 5,6-Diacetoxyindole | NTOLUQGMBCPV

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1701759 | FT-0627232 | D90042 | (6-acetyloxy-1H-indol-5-yl) Acetate | A884143 | Acetic acid 6-acetoxy-1H-indol-5-yl ester | D-0760 | AS-57190 | D2317 | 1H-indole-5, 6-diyl diacetate | AKOS015837952 | MFCD00152051 | 5, 6-Diacetoxyindole | NTOLUQGMBCPV

Specifications & Purity

≥95%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488194579
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194579
• Canonical Smiles: CC(=O)OC1=C(C=C2C(=C1)C=CN2)OC(=O)C
• IUPAC Name: (6-acetyloxy-1H-indol-5-yl) acetate
• InChIKey: NTOLUQGMBCPVOZ-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO4/c1-7(14)16-11-5-9-3-4-13-10(9)6-12(11)17-8(2)15/h3-6,13H,1-2H3
• Isomeric SMILES: CC(=O)OC1=C(C=C2C(=C1)C=CN2)OC(=O)C
• Molecular Weight: 233.22
• Reaxy-Rn: 231613
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=231613&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Dicarboxylic acids and derivatives Benzenoids Pyrroles Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Dicarboxylic acid or derivatives - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Light Sensitive,Air Sensitive
• Melt Point(°C): 138 °C
• Molecular Weight: 233.220 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 233.069 Da
• Monoisotopic Mass: 233.069 Da
• Topological Polar Surface Area: 68.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 318.000
• 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