HazMat Fee +
There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
| Type | HazMat fee for 500 gram (Estimated) |
| Excepted Quantity | USD 0.00 |
| Limited Quantity | USD 15-60 |
| Inaccessible (Haz class 6.1), Domestic | USD 80+ |
| Inaccessible (Haz class 6.1), International | USD 150+ |
| Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
| Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
Structure of Benzyl 2-bromoethyl ether
CAS No.: 1462-37-9
*Storage: {[sel_prStorage]}
*Shipping: {[sel_prShipping]}
The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
4.5
*For Research Use Only !
Change View
| Size | Price | VIP Price |
DE Stock US Stock |
Asia Stock Global Stock |
In Stock |
| {[ item.pr_size ]} |
Inquiry
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.discount_usd) ]} {[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} |
Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]} | {[ item.p_spot_brand_remark ]} 1-2 weeks {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.p_spot_brand_remark ]} 1-2 weeks {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock Inquiry - | Login - + |
Please Login or Create an Account to: See VIP prices and availability
Asia Stock: Ship in 3-5 business days
EU Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
{[ item.p_spot_brand_remark ]}
1-2weeks
Inquiry
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ item.p_spot_brand_remark ]}
1-2weeks
Inquiry
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
In Stock
- +
Please Login or Create an Account to: See VIP prices and availability
Asia Stock: Ship in 3-5 business days
EU Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Development of reactive oxygen species (ROS) inhibitors and prodrugs for multiple applications
Senevirathne, Priyangika Prasadini ;
Abstract: Reactive oxygen species are a group of highly reactive oxygen-containing entities that are important at a cellular level for multiple biological processes. Low concentrations of ROS can be beneficial as powerful signaling molecules in those biological processes, although excessive concentrations can promote high levels of DNA damage and a variety of diseases such as skin cancer. A newly identified intracellular ROS production source in skin cells is NADPH oxidases. Out of the NOX enzyme family, the NOX1 holoenzyme is most abundantly expressed in the human keratinocyte cells. UV radiation can trigger the activation of NOX1 isoforms which stimulate the assembling of member CYBA and the cytoplasmic protein NOXO1. Inhibition of these enzymes represents a catalytic approach toward reducing ROS for the prevention of ROS inducible diseases. Key disease states include melanoma induced by UV exposure. The first half of the dissertation focuses on investigating new small molecule inhibitors of a key NOX1 holoenzyme to address these challenges. We designed a series of molecules by optimizing the structure of diapocynin and evaluated by in-silico docking methods to determine the binding affinity with NOXO1 cytoplasmic protein (1WLP crystal structure). And have synthesized the series of target molecules for the structure-activity relationship studies. In the first section of the project, we discovered that inhibitor NOX_inh_5 was not cytotoxic, but instead improved the viability of human primary cells from UV exposure, decreased the cellular stress in human skin through the p53 pathway, and reduced the UV-induced DNA damage as monitored by quantification of cyclobutane dimer formation after UV exposure. Then, we characterized the inhibition potential of NOX_inh_5 by using an Isothermal calorimetric (ITC) binding assay and heteronuclear single quantum coherence (HSQC) technique and revealed that the candidate iii molecule can prevent the complex formation of NOXO1 and CYBA membrane protein. In the second section of the project, we did a structure-activity relationship study for the NOX_inh_5 small molecule to optimize the biological characteristics. The last section of the dissertation discussed the development of ROS sensible prodrug to combat the opioid overdose crisis. Here we used oxidative stress conditions caused by opioid overdose to activate the prodrug. Even though opioid antagonist naloxone has a high affinity to bind with opioid receptors to block opioid-induced activation, it is metabolically unstable and has a short half-life of around 33 min. We developed a peroxide-induced prodrug to overcome this issue that can release a steady stream of naloxone. This allows the concentration of naloxone to remain high for longer periods.
Show More >
Purchased from AmBeed: 1007-16-5 ; 111-24-0 ; 14221-01-3 ; 99769-19-4 ; 351422-73-6 ; 158407-04-6 ; 1462-37-9 ; 583-61-9 ; 13965-03-2 ; 455-85-6 ; 148893-10-1
Show More >
| CAS No. : | 1462-37-9 |
| Formula : | C9H11BrO |
| M.W : | 215.09 |
| SMILES Code : | BrCCOCC1=CC=CC=C1 |
| MDL No. : | MFCD01321307 |
| InChI Key : | FWOHDAGPWDEWIB-UHFFFAOYSA-N |
| Pubchem ID : | 73833 |
| GHS Pictogram: |
|
| Signal Word: | Danger |
| Hazard Statements: | H315-H318-H335-H411 |
| Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501 |
| Class: | 9 |
| UN#: | 3334 |
| Packing Group: | Ⅲ |
| Num. heavy atoms | 11 |
| Num. arom. heavy atoms | 6 |
| Fraction Csp3 | 0.33 |
| Num. rotatable bonds | 4 |
| Num. H-bond acceptors | 1.0 |
| Num. H-bond donors | 0.0 |
| Molar Refractivity | 49.98 |
| TPSA ? Topological Polar Surface Area: Calculated from |
9.23 Ų |
| Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.39 |
| Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.55 |
| Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.45 |
| Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.64 |
| Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.03 |
| Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.61 |
| Log S (ESOL):? ESOL: Topological method implemented from |
-2.92 |
| Solubility | 0.259 mg/ml ; 0.0012 mol/l |
| Class? Solubility class: Log S scale |
Soluble |
| Log S (Ali)? Ali: Topological method implemented from |
-2.39 |
| Solubility | 0.874 mg/ml ; 0.00406 mol/l |
| Class? Solubility class: Log S scale |
Soluble |
| Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.21 |
| Solubility | 0.0132 mg/ml ; 0.0000615 mol/l |
| Class? Solubility class: Log S scale |
Moderately soluble |
| GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
| BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
Yes |
| P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
| CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
Yes |
| CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
| CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
| CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
Yes |
| CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
| Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-5.8 cm/s |
| Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
| Ghose? Ghose filter: implemented from |
None |
| Veber? Veber (GSK) filter: implemented from |
0.0 |
| Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
| Muegge? Muegge (Bayer) filter: implemented from |
1.0 |
| Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
| PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
| Brenk? Structural Alert: implemented from |
1.0 alert: heavy_metal |
| Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
| Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.76 |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| With tetra-(n-butyl)ammonium iodide; sodium hydride; In tetrahydrofuran; mineral oil; at 0 - 80℃; | A solution of 1.29 g of <strong>[95656-88-5]benzyl 3-hydroxypyrrolidine-1-carboxylate</strong> in 80 ml of THF is cooled to 0 C., 0.245 g of 60% NaH in oil is added and then 1.26 g of [(2-bromoethoxy)methyl]benzene and 0.108 g of tetrabutylammonium iodide and it is heated at 80 C. for 3 hours. 0.28 g of NaH and 0.40 g of [(2-bromoethoxy)methyl]benzene are added and it is heated at 80 C. for 2 hours. The reaction mixture is concentrated under vacuum, the residue is extracted with DCM, the organic phase is washed with 0.1M HCl solution, with a saturated solution of NaHCO3, it is dried and the solvent is evaporated under vacuum. The product thus obtained is purified by preparative HPLC and 0.46 g of the expected compound is obtained. | |
| With tetra-(n-butyl)ammonium iodide; sodium hydride; In tetrahydrofuran; oil; at 80℃; for 5h; | Preparation 7.92-(Pyrrolidin-3-yloxy)ethanol.Step 1 : Benzyl 3-(2-benzyloxyethoxy)pyrrolidine-1 -carboxylate.A solution of 1 .29 g of benzyl 3-hydroxypyrrolidine-1 -carboxylate in 80 ml of THF is cooled to 0C, 0.245 g of 60% NaH in oil is added and then 1 .26 g of [(2- bromoethoxy)methyl]benzene and 0.108 g of tetrabutylammonium iodide and it is heated at 80C for 3 hours. 0.28 g of NaH and 0.40 g of [(2- bromoethoxy)methyl]benzene are added and it is heated at 80C for 2 hours. The reaction mixture is concentrated under vacuum, the residue is extracted with DCM, the organic phase is washed with 0.1 M HCI solution, with a saturated solution of NaHC03, it is dried and the solvent is evaporated under vacuum. The product thus obtained is purified by preparative HPLC and 0.46 g of the expected compound is obtained. |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 285 mg | To a stirred solution of benzo[cf]thiazol-5-amine (250 mg, 1.66 mmol) in acetonitrile (5 mL) were added the K2CO3 (276 mg, 2.00 mmol) in portion wise over the period of 10 min at 0 °C and the reaction mixture heated at 65 °C for 30 min. Then the temperature was brought to 30 °C, ((2-bromoethoxy)methyl)benzene (0.290 mL, 1.83 mmol) was added the resulting reaction mixture was refluxed for 24h. The reaction mixture was concentrated to dryness; the crude material dissolved in water (30 mL), washed with ether (2 x 30 mL) to remove organic impurities and the aqueous layer neutralized with 1.5N HC1 to pH 7 and extracted with ether (3 x 50 mL). The combined organic layer was washed with water (30 mL), brine (30 mL), dried (Na2S04), filtered, concentrated and the crude product was purified by silica gel chromatography (24 g Redisep® column, eluting with 30percent EtOAc in n-hexane) to afford the title compound (285 mg) as light brown solid. LC-MS Retention Time = 2.56 min; m/z = 285.2 [M+H]+. Column: KINETIX XB-C18, 75x3 mm, 2.6 muiotaeta; Flow rate: 1 mL/min; Mobile Phase A: 10 mM HCOONH4 in 98percent Water/ 2percent ACN; Mobile Phase B: 10 mM HCOONH4 in 2percent Water/ 98percent ACN; 20percent B to 100percent B over 4 min, then hold for 0.6 min at 100percent B with flow rate of 1.5 mL/min; Detection: UV at 220 nm. 1H NMR (400 MHZ, CDCl3) delta 8.90 (s, 1H), 7.70 (d, J=8 Hz, 1H), 7.36 -7.25 (m, 6H), 6.83 (dd, J=8.8, 2.0 Hz, 1H), 4.57 (s, 2H), 4.24 (br s, 1H), 3.76 (t, J=5.2 Hz, 2H), 3.42 (m, 2H). |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 65% | General procedure: alpha-Monosubstituted malonic diester 1 was synthesized according to the reported procedure as follows.3 tert-Butyl methyl malonate was purchased from Kanto Chemical, and used without further purification. The physical properties and spectral data of the new compounds, 2-(2-methylbenzyl)malonate 1g, 2-prenylmalonate 1l, and 2-(2-benzyloxyethyl)malonate 1o, are listed below. A 100 mL round-bottom flask equipped with a stirring bar was charged with <strong>[42726-73-8]tert-butyl methyl malonate</strong> (846 muL, 5.0 mmol) and DMF (10 mL). To the solution, sodium hydride (60percent oil suspension, 200 mg, 5.0 mmol) was added. The reaction was allowed to stir at 0 °C for 30 min. To the mixture, corresponding alkyl halide (5.0 mmol) was added at 0 °C and the mixture was stirred at room temperature for 24 h. To the reaction mixture, H2O was added, and the mixture was extracted with CH2Cl2 (3 * 20 mL), dried over MgSO4, and concentrated in vacuo. The remaining residue was purified by silica gel column chromatography (hexane/ethyl acetate) to afford the desired product 1. |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 49% | To a solution of <strong>[109-11-5]morpholin-3-one</strong> (cas: 109-11-5, 2 g, 19.8 mmol) in anhydrous DMF (25 mL) was added NaH (60% dispersion in mineral oil, 1.98 g, 2.5 equiv.) at 0 C under N2. The reaction mixture was stirred for 30 minutes and then ((2- bromoethoxy)methyl)benzene (cas: 1462-37-9, 1.98 g, 2.5 equiv.) was added to the reaction mixture, which was then allowed to warm to ambient temperature. After 12 hours, analysis by LC-MS indicated completion of the reaction. The reaction mixture was quenched with H20 (20 mL) and extracted with EtOAc (20 mL x 3). The combined organic extracts were concentrated under reduced pressure to give the crude product, which was purified by silica gel chromatography (Petroleum ether: EtOAc = 1 :4) to provide morpholinone 1-339 as a pale oil (2.3 g, 49% yield). MS (ESI, pos. ion) m/z: 236(M+l). |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| With n-butyllithium; In tetrahydrofuran; at -78 - 20℃; | A solution of I-16A (2.362 mL, 24.96 mmol) in THF (50 mL) was cooled to -78 C. To the chilled solution was added nBuLi (10.98 mL, 27.5 mmol) dropwise, followed by dropwise addition of benzyl-2-bromoethyl ether (3.99 mL, 25.2 mmol). The resulting solution was allowed to slowly warm to RT. Upon completion of the reaction, the mixture was cooled to 0 C. and quenched with H2O. The aqueous mixture was diluted with EtOAc. The phases were separated and the organic layer was washed with 2 M HCl and brine, dried over sodium sulfate, and concentrated under reduced pressure. The oily residue was purified by column chromatography (SiO2, 0-50% EtOAc/heptane) to afford I-16B as a colorless oil. LCMS m/z: 255 (M+1). 1H NMR (400 MHz, CDCl3) delta ppm 1.73-1.90 (m, 2H) 2.02-2.13 (m, 1H) 2.14-2.39 (m, 3H) 2.94-3.03 (m, 1H) 3.11-3.24 (m, 2H) 3.59-3.71 (m, 2H) 4.46-4.59 (m, 2H) 7.27-7.41 (m, 5H). |

A319797 [54314-84-0]
((3-Bromopropoxy)methyl)benzene
Similarity: 0.91

A336645 [91273-58-4]
((3-Bromo-2-methylpropoxy)methyl)benzene
Similarity: 0.85

A319797 [54314-84-0]
((3-Bromopropoxy)methyl)benzene
Similarity: 0.91

A336645 [91273-58-4]
((3-Bromo-2-methylpropoxy)methyl)benzene
Similarity: 0.85

A158174 [1402667-16-6]
4-Bromo-1,3-dihydroisobenzofuran
Similarity: 0.71

A319797 [54314-84-0]
((3-Bromopropoxy)methyl)benzene
Similarity: 0.91

A336645 [91273-58-4]
((3-Bromo-2-methylpropoxy)methyl)benzene
Similarity: 0.85