(1H-Indol-3-yl)acetaldoxime - ≥98% , CAS No.2776-06-9

CAS: 2776-06-9 Cat. No.: H588531 Molecular Weight: 174.20

GRADE & PURITY ≥98%

Synonyms

(NE)-N-[2-(1H-indol-3-yl)ethylidene]hydroxylamine | N-[(1E)-2-(1H-indol-3-yl)ethylidene]hydroxylamine | Indole-3-acetaldehyde oxime | CCRIS 5809 | (E)-indol-3-ylacetaldehyde oxime | (E)-(1H-indol-3-yl)acetaldehyde oxime | CHEBI:17545 | (1E)-1H-indol-3-yla

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(NE)-N-[2-(1H-indol-3-yl)ethylidene]hydroxylamine | N-[(1E)-2-(1H-indol-3-yl)ethylidene]hydroxylamine | Indole-3-acetaldehyde oxime | CCRIS 5809 | (E)-indol-3-ylacetaldehyde oxime | (E)-(1H-indol-3-yl)acetaldehyde oxime | CHEBI:17545 | (1E)-1H-indol-3-yla

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)CC=NO
• IUPAC Name: (NE)-N-[2-(1H-indol-3-yl)ethylidene]hydroxylamine
• InChIKey: ZLIGRGHTISHYNH-WUXMJOGZSA-N
• INCHI: 1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)C/C=N/O
• Molecular Weight: 174.20
• Reaxy-Rn: 1528281
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1528281&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: 3-alkylindoles
• Alternative Parents: Substituted pyrroles Benzenoids Heteroaromatic compounds Aldoximes Azacyclic compounds Organopnictogen compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Aldoxime - Azacycle - Oxime - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• External Descriptors: indol-3-ylacetaldoxime

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

• Molecular Weight: 174.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 174.079 Da
• Monoisotopic Mass: 174.079 Da
• Topological Polar Surface Area: 48.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 193.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1