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CAS No.: | 4478-93-7 |
---|---|
Name: | DL-SULFORAPHANE |
Article Data: | 27 |
Molecular Structure: | |
Formula: | C6H11NOS2 |
Molecular Weight: | 177.291 |
Synonyms: | Sulforaphane;4-Methylsulfinylbutyl isothiocyanate;Sulforaphan (6CI);Isothiocyanicacid, 4-(methylsulfinyl)butyl ester (8CI); |
Density: | 1.17 g/cm3 |
Boiling Point: | 368.2 °C at 760 mmHg |
Flash Point: | 176.5 °C |
Solubility: | DMSO: 40 mg/mL, soluble |
Appearance: | Light yellow liquid |
Safety: | 23-24/25 |
PSA: | 80.73000 |
LogP: | 2.11360 |
Conditions | Yield |
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With 3-chloro-benzenecarboperoxoic acid In dichloromethane for 0.5h; | 100% |
With dihydrogen peroxide In methanol | 100% |
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at -5℃; for 3h; | 95% |
Conditions | Yield |
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With sodium hydroxide In chloroform; water for 1h; | 85.7% |
With sodium hydroxide In chloroform for 0.583333h; | 57% |
With sodium hydroxide In chloroform at 20℃; for 1h; | 52% |
With sodium hydrogencarbonate In dichloromethane |
Conditions | Yield |
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Stage #1: carbon disulfide; (+/-)-1-amino-4-(methylsulfinyl)butane With triethylamine In ethanol at 20℃; for 0.5h; Inert atmosphere; Stage #2: With dmap; di-tert-butyl dicarbonate In ethanol at 0 - 20℃; for 2.25h; | 79% |
3-Chloropropyl isothiocyanate
sodium methylsulfinylmethanide
D,L-sulforaphane
Conditions | Yield |
---|---|
In tetrahydrofuran at -30℃; for 3h; Solvent; Temperature; | 64.7% |
Conditions | Yield |
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With myrosinase; buffer pH = 6.5 at 37℃; |
D,L-sulforaphane
Conditions | Yield |
---|---|
In water; dimethyl sulfoxide at 37℃; pH=7.4; Kinetics; Product distribution; Further Variations:; pH-values; |
Conditions | Yield |
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In water; dimethyl sulfoxide at 37℃; pH=7.4; Kinetics; Product distribution; Further Variations:; pH-values; |
Conditions | Yield |
---|---|
In water; dimethyl sulfoxide at 37℃; pH=7.4; Kinetics; Product distribution; Further Variations:; pH-values; |
D,L-sulforaphane
Conditions | Yield |
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With phosphate buffer; myrosinase at 37℃; pH=6.5; |
The CAS registry number of DL-Sulforaphane is 4478-93-7. The IUPAC name is 1-isothiocyanato-4-methylsulfinylbutane. In addition, the molecular formula is C6H11NOS2 and the molecular weight is 177.29. It is also called Butane,1-isothiocyanato-4-(methylsulfinyl)-. What's more, it is a kind of light yellow liquid and belongs to the classes of Sulphur Derivatives; Miscellaneous Natural Products; All Inhibitors; Inhibitors; Sulfur & Selenium Compounds; Antitumour.
Physical properties about this chemical are: (1)ACD/LogP: 0.23; (2)ACD/LogD (pH 5.5): 0.23; (3)ACD/LogD (pH 7.4): 0.23; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 31.61; (7)ACD/KOC (pH 7.4): 31.61; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 80.73 Å2; (11)Index of Refraction: 1.566; (12)Molar Refractivity: 49.16 cm3; (13)Molar Volume: 150.6 cm3; (14)Polarizability: 19.49 ×10-24cm3; (15)Surface Tension: 46.2 dyne/cm; (16)Density: 1.17 g/cm3; (17)Flash Point: 176.5 °C; (18)Enthalpy of Vaporization: 59.06 kJ/mol; (19)Boiling Point: 368.2 °C at 760 mmHg; (20)Vapour Pressure: 2.75E-05 mmHg at 25°C.
Uses of DL-Sulforaphane: it can be used to treat esophageal cancer, lung and colon cancer, breast cancer, liver cancer and colorectal cancer. And it can indirectly increase the oxidation resistance of animal cell.
When you are using this chemical, please be cautious about it as the following:
During using it, do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer). And you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N\CCCCS(=O)C
(2)InChI: InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
(3)InChIKey: SUVMJBTUFCVSAD-UHFFFAOYAY