Celabenzine

Base Information

• Chemical Name: Celabenzine
• CAS No.: 53938-08-2
• Molecular Formula: C23H29 N3 O2
• Molecular Weight: 379.4953
• DSSTox Substance ID: DTXSID70331974
• Nikkaji Number: J888.466H
• Wikidata: Q27106115
• Metabolomics Workbench ID: 69469
• Mol file: 53938-08-2.mol

Synonyms:Celabenzine;(2S)-9-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one;53938-08-2;C10578;AC1L9DIB;celabazine;(S)-Celabenzine;DTXSID70331974;CHEBI:132335;Q27106115

Chemical Property of Celabenzine

Chemical Property:

• Vapor Pressure: 2.67E-15mmHg at 25°C
• Boiling Point: 620.1°Cat760mmHg
• PKA: 16.05±0.40(Predicted)
• Flash Point: 328.8°C
• PSA: 64.93000
• Density: 1.079g/cm³
• LogP: 3.69250
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 379.22597718
• Heavy Atom Count: 28
• Complexity: 484

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
• Isomeric SMILES: C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3