Structure of 18305-60-7
*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'.
CAS No. : | 18305-60-7 |
Formula : | C12H20O4 |
M.W : | 228.29 |
SMILES Code : | O=C(OC(C)(C)C)/C=C\C(OC(C)(C)C)=O |
MDL No. : | MFCD23381095 |
Boiling Point : | No data available |
InChI Key : | MSVGHYYKWDQHFV-FPLPWBNLSA-N |
Pubchem ID : | 5365124 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 16 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.67 |
Num. rotatable bonds | 6 |
Num. H-bond acceptors | 4.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 61.97 |
TPSA ? Topological Polar Surface Area: Calculated from |
52.6 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
3.33 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.18 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.23 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.03 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.03 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.36 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.23 |
Solubility | 1.34 mg/ml ; 0.00585 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.92 |
Solubility | 0.276 mg/ml ; 0.00121 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-1.78 |
Solubility | 3.81 mg/ml ; 0.0167 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 |
-6.14 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 |
0.0 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) |
2.66 |
* 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 |
---|---|---|
75% | With sulfuric acid In di-isopropyl ether; toluene at 40℃; for 4 h; | General procedure: A 200 mL four-necked flask was charged with maleic acid (16.3 g, 140 mmol), toluene (10 mL)Diisopropyl ether (30 mL),Sulfuric acid (0.18 mL) was added, and while maintaining the reaction suspension at 30 ° C.,Normal pressure bubbling of isobutene was carried out for 4 hours.An excess amount of isobutene was discharged to the outside of the flask through a paraffin bubbler. The reaction mixture was washed with a saturated aqueous sodium hydrogen carbonate solution (50 mL × 3 times) and saturated brine (50 mL), dried over magnesium sulfate and the solvent was distilled off under reduced pressure to give maleic acid Di (tert-butyl) ester (23.0 g, 100.8 mmol, yield 72percent). The reaction was carried out in the same manner as in Example 1 except that the reaction temperature was changed from 30 ° C. to 40 ° C. As a result, maleic acid Di (tert-butyl) ester(24.1 g, 105.6 mmol, yield 75percent). |
62% | With toluene-4-sulfonic acid In 1,2-dimethoxyethane at 40℃; for 2 h; Autoclave | 60 mL of ethylene glycol dimethyl ether represented by the general formula (1), 20 g of maleic acid and 4 g of p-toluenesulfonic acid as an acid catalyst were placed in a 300 mL autoclave equipped with a stirrer and a thermometer, 51 g of 2-methylpropylene was injected The reaction was carried out at 40 ° C. for 2 hours with stirring (255 parts by weight of 2-methylpropylene, 260 parts by weight of ethylene glycol dimethyl ether, 20 parts by weight of p-toluenesulfonic acid based on 100 parts by weight of maleic acid). As a result of GC analysis of the obtained reaction solution, the yield of di-tert-butyl maleate was 62percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | Stage #1: With toluene-4-sulfonic acid In di-isopropyl ether; water; toluene at 30℃; for 2 h; Stage #2: at 30℃; for 4 h; |
To a 200 mL four-necked flask were placed maleic anhydride (13.7 g, 140 mmol), toluene (10 mL), diisopropyl ether (30 mL), water (2.78 mL), p-toluenesulfonic acid monohydrate After stirring at 30 ° C. for 2 hours, while maintaining the reaction suspension at 30 ° C., isobutene was bubbled under normal pressure for 4 hours. An excess amount of isobutene was discharged out of the flask through a paraffin bubbler. The reaction mixture was washed with a saturated aqueous solution of sodium bicarbonate (3 × 50 mL) and saturated brine (50 mL), dried over magnesium sulfate and the solvent was distilled off under reduced pressure to give maleic acid Di (tert-butyl) ester (23.4 g, 102.5 mmol, yield 73percent). |
A419369 [135355-96-3]
(E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid
Similarity: 1.00
A145377 [2459-05-4]
(E)-4-Ethoxy-4-oxobut-2-enoic acid
Similarity: 0.83
A419369 [135355-96-3]
(E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid
Similarity: 1.00
A145377 [2459-05-4]
(E)-4-Ethoxy-4-oxobut-2-enoic acid
Similarity: 0.83
A419369 [135355-96-3]
(E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid
Similarity: 1.00
A145377 [2459-05-4]
(E)-4-Ethoxy-4-oxobut-2-enoic acid
Similarity: 0.83