Crotalarine

Base Information

• Chemical Name: Crotalarine
• CAS No.: 53937-97-6
• Molecular Formula: C18H27NO6
• Molecular Weight: 353.4101
• DSSTox Substance ID: DTXSID70968729
• Wikidata: Q82951605
• Mol file: 53937-97-6.mol

Synonyms:Crotalarine;Croburhine;53937-97-6;Crotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-14-methyl-, (12.xi.,13.xi.)-;(16R)-4-ethyl-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione;DTXSID70968729;AKOS040734770;3-Ethyl-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione

Chemical Property of Crotalarine

Chemical Property:

• Vapor Pressure: 6.25E-14mmHg at 25°C
• Melting Point: 167-8°C
• Boiling Point: 540.4°Cat760mmHg
• Flash Point: 280.6°C
• PSA: 96.30000
• Density: 1.3g/cm³
• LogP: 0.32550
• XLogP3: 0
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 353.18383758
• Heavy Atom Count: 25
• Complexity: 633

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1(C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
• Isomeric SMILES: CCC1(C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
• Description: This novel pyrrolizidine alkaloid has been isolated from Crotalaria burhia and, on the basis of spectroscopy and chemical evidence, has been assigned the structure given above. It is therefore a macro cyclic diester of retronecine and a new acid, shown to be 2: 3-dihydroxy-4-ethyl-2: 3:4: trimethylglutaric acid.