Nilgirine

Base Information

• Chemical Name: Nilgirine
• CAS No.: 21009-05-2
• Molecular Formula: C17H23NO5
• Molecular Weight: 321.3682
• Wikidata: Q110186569
• Mol file: 21009-05-2.mol

Synonyms:Nilgirine;21009-05-2;(1R,4E,6R,7S)-4-ethylidene-7-hydroxy-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11(17)-ene-3,8-dione;18-Norsenecionan-11,16-dione, 12-hydroxy-, (12beta,15E)-;(1,6)Dioxacyclododecino(2,3,4-gh)pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5-methyl-, (3E,5R,6S,14aR,14bR)-

Chemical Property of Nilgirine

Chemical Property:

• Vapor Pressure: 2.1E-16mmHg at 25°C
• Melting Point: 127-8°C
• Boiling Point: 590.5°Cat760mmHg
• Flash Point: 310.9°C
• PSA: 76.07000
• Density: 1.28g/cm³
• LogP: 1.08980
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 321.15762283
• Heavy Atom Count: 23
• Complexity: 580

Purity/Quality:

HPLC≥98% ^*data from raw suppliers

Nilgirine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C1CC(C(C(=O)OCC2=C3C(CCN3CC2)OC1=O)O)C
• Isomeric SMILES: C/C=C/1\C[C@H]([C@@H](C(=O)OCC2=C3[C@@H](CCN3CC2)OC1=O)O)C
• Description: A hepatotoxic alkaloid, this base has so far been obtained only from the seeds of Crotalaria mucronata Desv. indigenous to Nilgiris in Southern India. The same species grown in other regions is found to contain Usaramine (q.v.). The alkaloid has [α]20D + 31.5° (EtOH) and the structure has been elucidated on the basis of the alkaline hydrolysis products and the NMR and mass spectra.