Cas no 1093452-52-8 (Indole-3-carboxaldehyde-13C)

Indole-3-carboxaldehyde-13C structure
Indole-3-carboxaldehyde-13C structure
Product Name:Indole-3-carboxaldehyde-13C
CAS No:1093452-52-8
MF:C9H7NO
MW:146.150636911392
CID:894191
PubChem ID:46781956
Update Time:2025-11-02

Indole-3-carboxaldehyde-13C Chemical and Physical Properties

Names and Identifiers

    • Indole-3-carboxaldehyde-13C
    • 1H-indole-3-carbaldehyde-13C
    • 1H-indole-3-carbaldehyde
    • 2H-Indole-3-carboxaldehyde-13C
    • 3-Formylindole-13C
    • J-002272
    • DTXSID60675975
    • 3-Formylindole-13C; 2H-Indole-3-carboxaldehyde-13C;
    • HY-W007376S
    • 1093452-52-8
    • 1H-Indole-3-(~13~C)carbaldehyde
    • DB-276831
    • CS-0643563
    • Inchi: 1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H/i6+1
    • InChI Key: OLNJUISKUQQNIM-PTQBSOBMSA-N
    • SMILES: O=[13CH]C1=CNC2C=CC=CC=21

Computed Properties

  • Exact Mass: 146.05600
  • Monoisotopic Mass: 146.056118682g/mol
  • Isotope Atom Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 158
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.7
  • Topological Polar Surface Area: 32.9?2

Experimental Properties

  • PSA: 32.86000
  • LogP: 1.98040

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Additional information on Indole-3-carboxaldehyde-13C

Comprehensive Guide to Indole-3-carboxaldehyde-13C (CAS No. 1093452-52-8): Applications and Analytical Insights

Indole-3-carboxaldehyde-13C (CAS No. 1093452-52-8) is a stable isotope-labeled derivative of indole-3-carboxaldehyde, a versatile intermediate in organic synthesis and pharmaceutical research. The incorporation of the 13C isotope enhances its utility in mass spectrometry, nuclear magnetic resonance (NMR) spectroscopy, and metabolic studies, making it a critical tool for researchers in drug discovery and biochemical analysis. This compound is particularly valuable for tracing metabolic pathways, studying enzyme mechanisms, and validating analytical methods.

The growing demand for isotope-labeled compounds like Indole-3-carboxaldehyde-13C reflects broader trends in precision medicine and environmental science. Researchers frequently search for "13C-labeled indole derivatives" or "stable isotope applications in drug development," highlighting the compound's relevance in cutting-edge studies. Its use in LC-MS (Liquid Chromatography-Mass Spectrometry) and NMR-based metabolomics aligns with the increasing focus on high-resolution analytical techniques.

One of the standout features of Indole-3-carboxaldehyde-13C is its role in tracer studies. By replacing natural carbon atoms with 13C, scientists can track molecular transformations with unparalleled accuracy. This is especially useful in investigating plant alkaloid biosynthesis or microbial metabolism, areas gaining traction due to their implications for sustainable agriculture and antibiotic development. Searches for "isotopic labeling in natural product research" or "13C NMR tracking" often lead to this compound's applications.

From a synthetic chemistry perspective, Indole-3-carboxaldehyde-13C serves as a building block for heterocyclic compounds, which are pivotal in designing kinase inhibitors and serotonin analogs. Its compatibility with Pd-catalyzed cross-coupling reactions and multistep organic synthesis makes it a favorite among medicinal chemists. Online queries like "indole derivatives in drug design" or "13C-labeled aldehydes for synthesis" underscore its importance in modern laboratories.

Quality control and regulatory compliance are critical for CAS No. 1093452-52-8. Reputable suppliers provide certificates of analysis (CoA) detailing isotopic purity (>99% 13C), chemical purity (≥98%), and solvent residues. These specifications cater to stringent requirements in Good Laboratory Practice (GLP) and FDA-submitted studies, addressing common concerns like "how to verify isotope-labeled compound purity" or "standards for 13C-labeled reagents."

In environmental science, Indole-3-carboxaldehyde-13C aids in pollutant degradation studies. Its use in tracing xenobiotic metabolism in soil or water systems responds to rising interest in "biodegradation mechanisms" and "eco-friendly remediation techniques." The compound's stability under physiological conditions also supports in vivo research, bridging gaps between lab experiments and real-world applications.

Future prospects for Indole-3-carboxaldehyde-13C include emerging fields like quantum dot sensing and bioorthogonal chemistry. As AI-driven drug discovery accelerates, the demand for reliable isotopic standards will grow—prompting searches for "AI-compatible isotopic probes" or "machine learning in metabolite identification." This positions the compound at the intersection of traditional chemistry and digital innovation.

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