Cassyfiline

Base Information

• Chemical Name: Cassyfiline
• CAS No.: 4030-51-7
• Molecular Formula: C19H19NO5
• Molecular Weight: 341.3579
• DSSTox Substance ID: DTXSID00331765
• Nikkaji Number: J884.418F
• Wikidata: Q27106090
• ChEMBL ID: CHEMBL254549
• Mol file: 4030-51-7.mol

Synonyms:Cassyfiline;4030-51-7;Cassythine;CHEBI:3458;(12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol;CHEMBL254549;C09380;DTXSID00331765;AKOS032948904;Q27106090

Chemical Property of Cassyfiline

Chemical Property:

• Vapor Pressure: 8.36E-13mmHg at 25°C
• Boiling Point: 552.2°Cat760mmHg
• Flash Point: 287.8°C
• PSA: 69.18000
• Density: 1.357g/cm³
• LogP: 2.87680
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 341.12632271
• Heavy Atom Count: 25
• Complexity: 504

Purity/Quality:

≥95% ^*data from raw suppliers

Cassyfiline 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C2CC3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)O
• Isomeric SMILES: COC1=C(C=C2C[C@H]3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)O