- 5929-72-63,5-Octadiyne-2,7-diol,2,7-dimethyl-
- 59299-01-3Decarboxylase, uracil-5-carboxylate
- 59301-20-11H-1,2,4-Triazol-5-amine,3-(3-nitrophenyl)-
- 59301-21-21H-1,2,4-Triazol-5-amine,3-(4-nitrophenyl)-
- 59301-22-31H-1,2,4-Triazol-5-amine,3-(2-nitrophenyl)-
- 59301-23-41H-1,2,4-Triazol-5-amine,3-(2-methylphenyl)-
- 59301-24-51H-1,2,4-Triazol-5-amine,3-(3-methylphenyl)-
- 59301-25-61H-1,2,4-Triazol-5-amine,3-(2-bromophenyl)-
- 5930-28-9Phenol,4-amino-2,6-dichloro-
- 59-30-3Folic acid
Hot Products
- 104987-11-3Tacrolimus
- 141-53-7Sodium formate
- 8001-54-5Quaternary ammonium compounds, alkylbenzyldimethyl, chlorides
- 9003-39-8Povidone
- 10161-34-9Trenbolone acetate
- 402957-28-2Telaprevir
- 68-19-9Cyanocobalamin
- 7631-86-9Silicon dioxide
- 302-79-4Tretinoin
- 77-92-9Citric acid
|
Basic Information |
|
Post buying leads |
|
Suppliers |
|
Cas Database |
| Name |
Sulforaphene |
EINECS | N/A |
| CAS No. | 592-95-0 | Density | 1.16 g/cm3 |
| PSA | 80.73000 | LogP | 2.23720 |
| Solubility | Soluble in methanol or DMSO; slightly soluble in water | Melting Point |
N/A |
| Formula | C6H9NOS2 | Boiling Point | 362.2 °C at 760 mmHg |
| Molecular Weight | 175.276 | Flash Point | 172.8 °C |
| Transport Information | N/A | Appearance | Slightly yellowish liquid. |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Isothiocyanicacid, 4-(methylsulfinyl)-3-butenyl ester (7CI,8CI);Sulforaphen (6CI);4-Methylsulfinylbut-3-enyl isothiocyanate;Raphanin;Sulforaphene; |
Article Data | 1 |
Sulforaphene Synthetic route
- 51598-96-0
4-methylsulfanyl-3-butenyl isothiocyanate
- 592-95-0
4-methylsulfinyl-3-butenyl isothiocyanate
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In methanol |
- 28463-24-3
4-methylsulfinyl-3-butenyl glucosinolate
- 592-95-0
4-methylsulfinyl-3-butenyl isothiocyanate
| Conditions | Yield |
|---|---|
| With myrosinase; water |
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In ethanol; water at 20℃; for 5h; | 69.3% |
| Conditions | Yield |
|---|---|
| at 26℃; for 168h; Mechanism; Concentration; |
| Conditions | Yield |
|---|---|
| at 26℃; for 168h; Mechanism; Concentration; |
| Conditions | Yield |
|---|---|
| With triethylamine In ethanol; i-Amyl alcohol at 40℃; for 1h; |
- 592-95-0
4-methylsulfinyl-3-butenyl isothiocyanate
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In ethanol; water |
Sulforaphene Specification
The Sulforaphene with the CAS number 592-95-0 is also called 1-Butene,4-isothiocyanato-1-(methylsulfinyl)-. Both the systematic name and IUPAC name are 4-isothiocyanato-1-methylsulfinylbut-1-ene. Its molecular formula is C6H9NOS2. The product category is Miscellaneous Natural Products.
The properties of the Sulforaphene are: (1)ACD/LogP: 0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.47; (4)ACD/LogD (pH 7.4): 0.47; (5)ACD/BCF (pH 5.5): 1.34; (6)ACD/BCF (pH 7.4): 1.34; (7)ACD/KOC (pH 5.5): 42.82; (8)ACD/KOC (pH 7.4): 42.82; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 80.73 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 49.16 cm3; (15)Molar Volume: 150.6 cm3; (16)Polarizability: 19.49×10-24cm3; (17)Surface Tension: 46.2 dyne/cm; (18)Enthalpy of Vaporization: 58.41 kJ/mol; (19)Vapour Pressure: 4.11×10-5 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N/CC\C=C\S(=O)C
(2)InChI: InChI=1/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3
(3)InChIKey: QKGJFQMGPDVOQE-UHFFFAOYAU
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 10mg/kg (10mg/kg) | "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(2), Pg. 357, 1982. |
What can I do for you?
Get Best Price
