Glucobrassicin

Base Information

• Chemical Name: Glucobrassicin
• CAS No.: 4356-52-9
• Molecular Formula: C16H20N2O9S2
• Molecular Weight: 447.4606
• Wikipedia: Glucobrassicin
• Mol file: 4356-52-9.mol

Synonyms:3-indolylmethylglucosinolate;glucobrassicin;indol-3-ylmethyl glucosinolate

Chemical Property of Glucobrassicin

Chemical Property:

• Melting Point: 149-150 °C
• PKA: -3.05±0.18(Predicted)
• PSA: 215.58000
• Density: 1.808 g/cm³
• LogP: 0.45720
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 448.06102257
• Heavy Atom Count: 29
• Complexity: 686

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)C/C(=N\OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O