| Size | Price | Stock | Qty |
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| 1mg |
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| Other Sizes |
| Targets |
3-Phenylpropylisothiocyanate targets carcinogen metabolism and DNA damage pathways. As an isothiocyanate, it inhibits the activation of carcinogens such as NNK and NMBA. Its chemopreventive effects are attributed to the inhibition of cytochrome P450 enzymes involved in carcinogen activation and the induction of phase II detoxification enzymes.
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|---|---|
| ln Vitro |
In vitro studies of 3-Phenylpropylisothiocyanate are not extensively detailed in the available literature. Its chemopreventive effects have been demonstrated in vivo in animal models. The compound's activity is primarily assessed in vivo.
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| ln Vivo |
3-Phenylpropyl isothiocyanate (5, 1, or 0.2 µmol; gavage; A/J mice; daily for 4 consecutive days prior to administration of 10 µmol of NNK by ip injection) effectively prevented lung cancers brought on by NNK.
In vivo, 3-Phenylpropylisothiocyanate (5, 1, or 0.2 µmol; gavage; A/J mice; daily for 4 consecutive days prior to administration of 10 µmol of NNK by IP injection) effectively prevented lung cancers brought on by NNK. It has strong inhibitory activity against the occurrence of NMBA tumors. These findings demonstrate the compound's chemopreventive potential. |
| Enzyme Assay |
3-Phenylpropylisothiocyanate is not typically used in cell-free enzyme/receptor binding assays. Its activity is assessed in vivo in animal models of carcinogenesis.
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| Cell Assay |
No specific cell-based assay protocols are available for 3-Phenylpropylisothiocyanate. For studying its chemopreventive effects, cells could be treated with the compound and exposed to carcinogens, but specific protocols are not detailed.
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| Animal Protocol |
In vivo animal experiments for 3-Phenylpropylisothiocyanate involve A/J mice. The compound is administered by gavage at doses of 5, 1, or 0.2 µmol daily for 4 consecutive days prior to administration of 10 µmol of NNK by intraperitoneal injection. Lung tumor formation is assessed.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 3-Phenylpropylisothiocyanate are limited. As a small lipophilic molecule with a molecular weight of 177.27 g/mol and a LogP of 2.722, it would be expected to have good oral bioavailability. The compound has a density of 1.07 g/mL and a boiling point of 156°C.
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| Toxicity/Toxicokinetics |
Toxicological data for 3-Phenylpropylisothiocyanate are limited. As an isothiocyanate, it may cause irritation upon contact with skin, eyes, or mucous membranes. Standard laboratory safety precautions should be followed.
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| References |
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| Additional Infomation |
1-Isothiocyanate-3-phenylpropane is a member of the benzene family of compounds.
3-Phenylpropylisothiocyanate is an isothiocyanate with chemopreventive effects. It effectively prevents NNK-induced lung cancers in A/J mice and inhibits NMBA-induced tumors. The compound is a research tool for studying cancer chemoprevention. It is not approved for any clinical indication. |
| Molecular Formula |
C10H11NS
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|---|---|
| Molecular Weight |
177.27
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| Exact Mass |
177.061
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| CAS # |
2627-27-2
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| PubChem CID |
75815
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| Appearance |
Typically exists as solid at room temperature
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| Density |
1.07
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| Boiling Point |
156 °C
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| Flash Point |
156-160°C/12mm
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| Vapour Pressure |
0.00302mmHg at 25°C
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| Index of Refraction |
1.5780
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| LogP |
2.722
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
12
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| Complexity |
155
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC=C(C=C1)CCCN=C=S
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| InChi Key |
GRUOGLPIAPZLHJ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
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| Chemical Name |
3-isothiocyanatopropylbenzene
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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|---|---|
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.6411 mL | 28.2056 mL | 56.4111 mL | |
| 5 mM | 1.1282 mL | 5.6411 mL | 11.2822 mL | |
| 10 mM | 0.5641 mL | 2.8206 mL | 5.6411 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.
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