Fetidine

Base Information

• Chemical Name: Fetidine
• CAS No.: 7072-86-8
• Molecular Formula: C40H46N2O8
• Molecular Weight: 682.8018
• DSSTox Substance ID: DTXSID10331776
• Nikkaji Number: J2.452.698D
• Wikidata: Q27106629
• Metabolomics Workbench ID: 69201
• Mol file: 7072-86-8.mol

Synonyms:Fetidine;7072-86-8;C09441;(6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol;AC1L9CGQ;SureCN2989372;CHEBI:5049;SCHEMBL2989372;DTXSID10331776;Q27106629;(6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxy-phenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol

Chemical Property of Fetidine

Chemical Property:

• Vapor Pressure: 1.41E-24mmHg at 25°C
• Boiling Point: 770.2°Cat760mmHg
• Flash Point: 419.6°C
• PSA: 91.32000
• Density: 1.223g/cm³
• LogP: 6.63570
• XLogP3: 6.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 682.32541643
• Heavy Atom Count: 50
• Complexity: 1100

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC
• Isomeric SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC