Structure of 2446-83-5
*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 | US 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) ]} | Inquiry {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock 1-2 weeks - Inquiry - | Login | - + | Inquiry |
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
1-2weeks
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) ]}
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
US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks
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'.
From the body to the brain: Studying drug delivery and physiological interactions using MRI
Dawson, Miranda ;
Abstract: The brain is in continuous communication with the rest of the body. Nerves connect the peripheral and central nervous system, and complex vasculature networks selectively permit passage of small molecules with an exogenous origin into the brain parenchyma. Although brain-body interactions underpin a host of cognitive and physiological phenomena, they are often overlooked in studies of brain biology and mental function. We studied aspects of the interaction between brain and body using functional and molecular magnetic resonance imaging (MRI), in combination with other tools. In a first project, we examined properties of the blood-brain barrier (BBB). The BBB is a highly selective collection of endothelial cells and tight junction proteins that restrict passage of extracerebral substances from the blood vessels into the brain tissue. We disrupted and bypassed the BBB to deliver an MRI contrast agent and quantitatively assessed the resulting contrast dynamics. We discovered that individual brain regions display method-independent susceptibility to BBB disruption and washout, suggesting principles for calibrating drug delivery and understanding the propensity for chemical exchange across the BBB. We then used one of the wide-field brain delivery techniques to apply a novel contrast agent for the study of the cholinergic system, a neurochemical pathway important for motor control mechanisms in both the central and peripheral nervous systems. Kinetic modeling of probe distributions revealed intrinsic localization of cholinergic enzymes. Finally, we applied related neuroimaging tools to an animal model of substance abuse, a pathology for which brain-body interactions are particularly engaged but underappreciated. We designed a study to investigate the role of the insula, a cortical mediator of peripheral physiological signals, in responses to opioid exposure. With molecular imaging approaches, we show the insula shapes drug-dependent brain phenotypes and physiological responses during substance exposure and withdrawal. In all, this work serves as a demonstration of the power of quantitative neuroimaging methods for multifaceted investigation of brain and body relationships.
Show More >
CAS No. : | 2446-83-5 |
Formula : | C8H14N2O4 |
M.W : | 202.21 |
SMILES Code : | O=C(/N=N/C(OC(C)C)=O)OC(C)C |
MDL No. : | MFCD00008875 |
GHS Pictogram: |
![]() ![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H315-H319-H335-H350-H373-H401-H410 |
Precautionary Statements: | P201-P202-P260-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338-P308+P313-P332+P313-P337+P313-P362-P391-P403+P233-P405-P501 |
Class: | 9 |
UN#: | 3082 |
Packing Group: | Ⅲ |
Num. heavy atoms | 14 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.75 |
Num. rotatable bonds | 6 |
Num. H-bond acceptors | 6.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 48.77 |
TPSA ? Topological Polar Surface Area: Calculated from |
77.32 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.9 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.55 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.53 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.63 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.19 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.16 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.3 |
Solubility | 1.0 mg/ml ; 0.00496 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.82 |
Solubility | 0.0305 mg/ml ; 0.000151 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-1.01 |
Solubility | 19.9 mg/ml ; 0.0984 mol/l |
Class? Solubility class: Log S scale |
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) |
No |
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) |
No |
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 |
-5.72 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 |
0.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
PAINS? Pan Assay Interference Structures: implemented from |
1.0 alert |
Brenk? Structural Alert: implemented from |
2.0 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) |
2.85 |
* 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 |
---|---|---|
64% | With triphenylphosphine; In tetrahydrofuran; | PRODUCTION EXAMPLE 29 Production of Compound (185) by Production Process G To a solution of 1.10 g of 3,5-dichloro-4-(3-hydroxypropoxy)-1-(3,3-dichloro-2-propenyloxy)benzene, 0.56 g of <strong>[827-99-6]3-trifluoromethoxyphenol</strong> and 0.83 g of triphenylphosphine dissolved in 20 ml of tetrahydrofuran was added dropwise a solution of 0.64 g of diisopropylazodicarboxylate dissolved in 10 ml of tetrahydrofuran, while stirring at room temperature. After stirring at room temperature for 24 hours, the reaction mixture was concentrated to obtain a residue. The residue was subjected to silica gel chromatography, which afforded 1.03 g of 3,5-dichloro-4-(3-(4-trifluoromethoxyphenoxy) propoxy)-1-(3,3-dichloro-2-propenyloxy)benzene (64% yield), nD23.4 1.5343. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | In methanol; at 20℃; for 12h;Green chemistry; | General procedure: To a mixture of sulfinic acids 1 (0.6 mmol) and azodicarboxylates 2 (0.5 mmol) in a 25 mL round-bottomed flack at room temperature, was added the CH3OH (2 mL). The reaction vessel was allowed to stir at room temperature for 12h. After the reaction, the solvent was then removed under vacuum. The residue was purified by flash column chromatography using a mixture of petroleum ether and ethyl acetate as eluent to give the desired product 3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran; at 0℃;Inert atmosphere; | Ph3P (94.4mg, 0.36mmol) and <strong>[1088-00-2]9-phenyl-9-phosphafluorene</strong> (93.6mg, 0.36mmol) were dissolved in dry THF (3mL) under nitrogen in a 10mm NMR tube. The solution was cooled to 0C and DIAD (18μL, 0.09mmol) then added dropwise over 1min to the swirled, cooled solution. A cap was placed on the tube and sealed with Parafilm before recording the 31P NMR spectrum at 10C on a 300MHz instrument within 5min. The experiment was repeated using methyl iodide in place of DIAD. All spectra were acquired at an operating frequency of 121.47MHz using a 45 flip angle, 3s recycle delay, and a 0.33s acquisition time with gated decoupling. Negative 31P chemical shifts are upfield of external phosphoric acid (85%). |
A257862 [870-50-8]
Di-tert-butyl diazene-1,2-dicarboxylate
Similarity: 0.97
A245155 [870-46-2]
tert-Butyl hydrazinecarboxylate
Similarity: 0.62
A257862 [870-50-8]
Di-tert-butyl diazene-1,2-dicarboxylate
Similarity: 0.97
A160551 [2449-05-0]
Dibenzyl diazene-1,2-dicarboxylate
Similarity: 0.60