Capaurine

Base Information

• Chemical Name: Capaurine
• CAS No.: 478-14-8
• Molecular Formula: C21H25 N O5
• Molecular Weight: 371.43
• DSSTox Substance ID: DTXSID101317473
• Nikkaji Number: J31.875B
• Wikidata: Q27106048
• Metabolomics Workbench ID: 68024
• ChEMBL ID: CHEMBL478775
• Mol file: 478-14-8.mol

Synonyms:capaurine;capaurine, (+-)-isomer

Chemical Property of Capaurine

Chemical Property:

• Vapor Pressure: 6.46E-10mmHg at 25°C
• Boiling Point: 482°Cat760mmHg
• Flash Point: 245.3°C
• PSA: 60.39000
• Density: 1.3g/cm³
• LogP: 3.02000
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 371.17327290
• Heavy Atom Count: 27
• Complexity: 505

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C2=C(CC3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC
• Isomeric SMILES: COC1=C(C2=C(C[C@H]3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC