Isothebaine

Base Information

• Chemical Name: Isothebaine
• CAS No.: 568-21-8
• Molecular Formula: C19H21 N O3
• Molecular Weight: 311.37
• UNII: 60CJ5Z6JA4
• DSSTox Substance ID: DTXSID901024034
• Nikkaji Number: J6.527G
• Wikidata: Q27107019
• Metabolomics Workbench ID: 53238
• ChEMBL ID: CHEMBL5091026
• Mol file: 568-21-8.mol

Synonyms:isothebaine

Chemical Property of Isothebaine

Chemical Property:

• Vapor Pressure: 3.41E-10mmHg at 25°C
• Melting Point: 203-204°
• Refractive Index: 1.5000 (estimate)
• Boiling Point: 489.2°Cat760mmHg
• PKA: 9.90±0.20(Predicted)
• Flash Point: 249.6°C
• PSA: 41.93000
• Density: 1.219g/cm³
• LogP: 3.09940
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 311.15214353
• Heavy Atom Count: 23
• Complexity: 431

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=C3C(=CC=C4)OC)O)OC
• Isomeric SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC
• Description: forms colourless prisms from EtOH and has [α]18D + 285.1 ° (EtOH). It may be characterized as the sulphate, m.p. 120-1 °c (dec.) and also yields a diacetyl derivative, m.p. 80-5°C.