| Size | Price | |
|---|---|---|
| Other Sizes |
| ADME/Pharmacokinetics |
Metabolism / Metabolites
Phenethyl isothiocyanate has known human metabolites that include (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2-phenylethylcarbamothioylsulfanyl)propan-2-yl]amino]-5-oxopentanoic acid. |
|---|---|
| References |
|
| Additional Infomation |
Phenethyl isothiocyanate is an isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. It has a role as an antineoplastic agent, a metabolite and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor.
Phenethyl Isothiocyanate has been used in trials studying the prevention and treatment of Leukemia, Lung Cancer, Tobacco Use Disorder, and Lymphoproliferative Disorders. Phenethyl isothiocyanate has been reported in Brassica carinata, Brassica oleracea, and other organisms with data available. Phenethyl Isothiocyanate is an isothiocyanate found in cruciferous vegetables with chemopreventive and potential antitumor activities. Although the mechanism of action is unclear, phenethyl Isothiocyanate (PEITC) was shown to induce apoptosis in tumor cells, possibly mediated through its metabolic intermediates, reactive oxygen species (ROS). PEITC also is able to activate ERK and JNK signal transduction, which in turn induces expression of stress-responsive genes. Specifically, this agent has been shown to reactivate gene expression of a detoxification enzyme, glutathione S-transferase that is silenced in prostate carcinoma. |
| Molecular Formula |
C9H9NS
|
|---|---|
| Molecular Weight |
163.23
|
| Exact Mass |
163.046
|
| CAS # |
2257-09-2
|
| Related CAS # |
2-Phenylethyl isothiocyanate-d5;912627-98-6
|
| PubChem CID |
16741
|
| Appearance |
Colorless to light yellow liquid
|
| Density |
1.094 g/mL at 25 °C(lit.)
|
| Boiling Point |
75 °C0.25 mm Hg
|
| Flash Point |
>230 °F
|
| Vapour Pressure |
0.0427mmHg at 25°C
|
| Index of Refraction |
n20/D 1.5888(lit.)
|
| LogP |
2.331
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
3
|
| Heavy Atom Count |
11
|
| Complexity |
144
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
C1=CC=C(C=C1)CCN=C=S
|
| InChi Key |
IZJDOKYDEWTZSO-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
|
| Chemical Name |
2-isothiocyanatoethylbenzene
|
| Synonyms |
JC 5411; JC5411; JC-5411
|
| HS Tariff Code |
2934.99.9001
|
| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
|
| Solubility (In Vitro) |
DMSO : ~100 mg/mL (~612.59 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (15.31 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (15.31 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.1263 mL | 30.6316 mL | 61.2632 mL | |
| 5 mM | 1.2253 mL | 6.1263 mL | 12.2526 mL | |
| 10 mM | 0.6126 mL | 3.0632 mL | 6.1263 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
