Heliotrine

Base Information

• Chemical Name: Heliotrine
• CAS No.: 303-33-3
• Molecular Formula: C₁₆H₂₇NO₅
• Molecular Weight: 313.394
• UNII: ZYB88Y4FUZ
• DSSTox Substance ID: DTXSID3075381
• Nikkaji Number: J4.476H
• Wikidata: Q27106845
• Metabolomics Workbench ID: 70039
• ChEMBL ID: CHEMBL2165593
• Mol file: 303-33-3.mol

Synonyms:heliotrine

Chemical Property of Heliotrine

Chemical Property:

• Vapor Pressure: 5.13E-10mmHg at 25°C
• Melting Point: 125-126℃
• Refractive Index: 1.4909 (estimate)
• Boiling Point: 450.7°Cat760mmHg
• PKA: 12.12±0.29(Predicted)
• Flash Point: 226.4°C
• PSA: 79.23000
• Density: 1.19g/cm³
• LogP: 0.26470
• Storage Temp.: 2-8°C
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 313.18892296
• Heavy Atom Count: 22
• Complexity: 450

Purity/Quality:

95%-98% ^*data from raw suppliers

Heliotrine ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O
• Isomeric SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC
• Uses: Heliotrine is a monoester pyrrolizidine alkaloid that can be found in the seeds of Heliotropium indicum, one of the most widely used herbs in India. Heliotrine exhibits mutagenic activity and ganglion blocking activity.