4-Methoxyglucobrassicin

Base Information

• Chemical Name: 4-Methoxyglucobrassicin
• CAS No.: 83327-21-3
• Molecular Formula: C17H22 N2 O10 S2
• Molecular Weight: 477.48604
• Nikkaji Number: J740.296A
• Wikidata: Q76309496
• Mol file: 83327-21-3.mol

Synonyms:4-methoxy-3-indolylmethyl glucosinolate;4-methoxyindol-3-ylmethyl glucosinolate;4-methoxyindol-3-ylmethylglucosinolate;4-MOIMG

Chemical Property of 4-Methoxyglucobrassicin

Chemical Property:

• PKA: 12.81±0.70(Predicted)
• PSA: 224.81000
• Density: 1.77g/cm³
• LogP: 0.46580
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 478.07158725
• Heavy Atom Count: 31
• Complexity: 733

Purity/Quality:

HPLC≥90% ^*data from raw suppliers

4-Methoxyglucobrassicin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC2=C1C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O
• Isomeric SMILES: COC1=CC=CC2=C1C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• Uses: 4-Methoxyglucobrassicin is a naturally occurring substance found in broccoli and was shown to inhibit viability of human bladder cancer cell and reduce tumor within xenografted mouse model.