Riddelline

Base Information

• Chemical Name: Riddelline
• CAS No.: 23246-96-0
• Deprecated CAS: 520-41-2
• Molecular Formula: C₁₈H₂₃NO₆
• Molecular Weight: 349.384
• UNII: 81YO8GX9J8
• UN Number: 1544
• DSSTox Substance ID: DTXSID4026006
• Metabolomics Workbench ID: 63049
• Wikidata: Q3935171
• Wikipedia: Riddelliine
• Mol file: 23246-96-0.mol

Synonyms:riddelliine

Chemical Property of Riddelline

Chemical Property:

• Vapor Pressure: 1.53E-16mmHg at 25°C
• Melting Point: 197.5°C (rough estimate)
• Refractive Index: 1.5740 (estimate)
• Boiling Point: 593.2°Cat760mmHg
• PKA: 11.62±0.20(Predicted)
• Flash Point: 312.5°C
• PSA: 96.30000
• Density: 1.34g/cm³
• LogP: 0.02320
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 349.15253745
• Heavy Atom Count: 25
• Complexity: 667
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

Riddelline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Biological Agents -> Plant Toxins
• Canonical SMILES: CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
• Isomeric SMILES: C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O
• Uses: Riddelliine-containing plants are not used for food in the United States, and riddelliine and riddelliine N-oxide have no known commercial uses. However, the riddelliine-containing plant Senecio longilobus has been used in medicinal herb preparations in the United States, and S. jacobaea and S. vulgaris, both of which have been shown to contain riddelliine, are used in medicinal preparations in other parts of the world (Mattocks 1986).