N-Benzyl-4-O-(beta-galactopyranosyl)glucamine-N-carbodithioate

Base Information

• Chemical Name: N-Benzyl-4-O-(beta-galactopyranosyl)glucamine-N-carbodithioate
• CAS No.: 126753-66-0
• Molecular Formula: C20H31 N O10 S2
• Molecular Weight: 509.59
• DSSTox Substance ID: DTXSID80155289
• Nikkaji Number: J911.619B
• Wikidata: Q83023174
• Mol file: 126753-66-0.mol

Synonyms:BLDTC;N-benzyl-4-O-(beta-galactopyranosyl)glucamine-N-carbodithioate;N-benzyl-N-lactyl dithiocarbamate

Chemical Property of N-Benzyl-4-O-(beta-galactopyranosyl)glucamine-N-carbodithioate

Chemical Property:

• Vapor Pressure: 1.68E-29mmHg at 25°C
• Boiling Point: 834°C at 760 mmHg
• PKA: 2.98±0.26(Predicted)
• Flash Point: 458.2°C
• PSA: 254.43000
• Density: 1.58g/cm³
• LogP: -3.03660
• XLogP3: -2.3
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 11
• Exact Mass: 509.13893853
• Heavy Atom Count: 33
• Complexity: 599

Purity/Quality:

99% ，98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN(CC(C(C(C(CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(=S)S
• Isomeric SMILES: C1=CC=C(C=C1)CN(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)C(=S)S