5-Bromo-4-chloro-3-indolyl beta-d-glucuronide

Base Information

• Chemical Name: 5-Bromo-4-chloro-3-indolyl beta-d-glucuronide
• CAS No.: 18656-89-8
• Molecular Formula: C14H13 Br Cl N O7
• Molecular Weight: 422.61
• DSSTox Substance ID: DTXSID10940105
• Nikkaji Number: J126.306D
• Wikidata: Q27145362
• Mol file: 18656-89-8.mol

Synonyms:5-bromo-4-chloro-3-indolyl-beta-D-glucuronide cyclohexylammonium salt;5-bromo-4-chloro-3-indolylglucuronide;BCI-3 Glud

Chemical Property of 5-Bromo-4-chloro-3-indolyl beta-d-glucuronide

Chemical Property:

• Vapor Pressure: 1.66E-22mmHg at 25°C
• Boiling Point: 732.2°Cat760mmHg
• PKA: 2.76±0.70(Predicted)
• Flash Point: 396.6°C
• PSA: 132.24000
• Density: 2.005g/cm³
• LogP: 0.85480
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 420.95639
• Heavy Atom Count: 24
• Complexity: 486

Purity/Quality:

99.0%min ^*data from raw suppliers

5-BROMO-4-CHLORO-3-INDOLYL-BETA-D -GLUCURONIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)C(=O)O)O)O)O)Cl)Br
• Isomeric SMILES: C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Br