505-44-2

Basic information

• Product Name: IBERIN
• Synonyms: IBERIN;1-isothiocyanato-3-(methylsulfinyl)propane;3-methylsulphinylpropylisothiocyanate;isothiocyanicacid,3-(methylsulfinyl)propylester;1-ISOTHIOCYANATO-3-(METHYLSULPHINYL)-PROPANE;3-(Methylsulfinyl)propyl isothiocyanate;Methyl(3-isothiocyanatopropyl) sulfoxide;3-methylsulfinylpropylimino(thioxo)methane
• CAS NO: 505-44-2
• Molecular Formula: C5H9NOS2
• Molecular Weight: 163.26
• Mol File: 505-44-2.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 240.37°C (rough estimate)
• Flash Point: 173 °C
• Appearance: /
• Density: 1.142 (estimate)
• Vapor Pressure: 4.03E-05mmHg at 25°C
• Refractive Index: 1.5237 (estimate)
• Storage Temp.: Hygroscopic, Refrigerator, under inert atmosphere
• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Stability: Moisture Sensitive
• CAS DataBase Reference: IBERIN(CAS DataBase Reference)
• NIST Chemistry Reference: IBERIN(505-44-2)
• EPA Substance Registry System: IBERIN(505-44-2)

Safety Data

• Hazardous Substances Data: 505-44-2(Hazardous Substances Data)

Usage

Uses

Different sources of media describe the Uses of 505-44-2 differently. You can refer to the following data:
1. Iberin is a natural isothiocyanate found in cruciferous plants. Iberin is know to exhibit anticancer efficacy mediated via induction of cell cycle arrest and apoptosis in human neuroblastoma cells and has strong potential for development as a therapeutic agent against cancer.
2. Iberin is a natural isothiocyanate found in cruciferous plants. Iberin is know to exhibit anticancer efficacy mediated via induction of cell cycle arrest and apoptosis in human neuroblastoma cells and has strong potential for development as a therapeutic agent against cancer.

InChI:InChI=1/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3

Upstream product

• 75-15-0 carbon disulfide 
• 15813-61-3 (R)-3-methanesulfinyl-propylamine 
• 196200-06-3 3-(methylsufinyl)propan-1-amine 
• 505-79-3 iberverin 
• 463-71-8 thiophosgene 

Downstream Products

• 91430-19-2 (+/-)-N-(3-methanesulfinyl-propyl)-N'-phenyl-thiourea 
• 2455-56-3 1-[3-((R)-Methanesulfinyl)-propyl]-3-((R)-1-phenyl-ethyl)-thiourea 

Relevant articles and documents

Analysis and anti- helicobacter activity of sulforaphane and related compounds present in Broccoli (Brassica oleracea L.) sprouts

A crude methanol extract prepared from fresh broccoli sprouts was extracted with hexane, chloroform, ethyl acetate, and butanol sequentially. Residual water fraction was obtained from the residual aqueous layer. The greatest inhibition zones (>5 cm) were noted for Helicobacter pylori strain by the chloroform extract, followed by the hexane extract (5.03 cm), the ethyl acetate extract (4.90 cm), the butanol extract (3.10 cm), and the crude methanol extract (2.80 cm), whereas the residual water fraction did not show any inhibition zone. Including sulforaphane, five sulforaphane-related compounds were positively identified in the chloroform extract, of which 5- methylsulfinylpentylnitrile was found in the greatest concentration (475.7 mg/kg of fresh sprouts), followed by sulforaphane (222.6 mg/kg) and 4-methylsulfinylbutylnitrile (63.0 mg/kg). Among 18 sulforaphane and related compounds synthesized (6 amines, 6 isothiocyanates, and 6 nitriles), 2 amines, 6 isothiocyanates, and 1 nitrile exhibited >5 cm inhibitory zones for H. pylori strain. The results indicate that broccoli sprouts can be an excellent food source for medicinal substances.