Cetotiamine hydrochloride

Base Information

• Chemical Name: Cetotiamine hydrochloride
• CAS No.: 616-96-6
• Molecular Formula: C18H27ClN4O6S
• Molecular Weight: 462.9482
• UNII: 4Q9TEB340S
• DSSTox Substance ID: DTXSID2048793
• Wikidata: Q27260363
• ChEMBL ID: CHEMBL3186446
• Mol file: 616-96-6.mol

Synonyms:dicethiamine;dicethiamine hydrochloride

Chemical Property of Cetotiamine hydrochloride

Chemical Property:

• Vapor Pressure: 7.88E-15mmHg at 25°C
• Melting Point: 121-123 °C
• Boiling Point: 610.2°C at 760 mmHg
• Flash Point: 322.8°C
• PSA: 159.97000
• LogP: 4.37800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 13
• Exact Mass: 462.1339835
• Heavy Atom Count: 30
• Complexity: 589

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)OCCC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)SC(=O)OCC.Cl
• Isomeric SMILES: CCOC(=O)OCC/C(=C(\C)/N(CC1=CN=C(N=C1N)C)C=O)/SC(=O)OCC.Cl