Structure of 10287-53-3
*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. : | 10287-53-3 |
Formula : | C11H15NO2 |
M.W : | 193.24 |
SMILES Code : | C1=C(C=CC(=C1)N(C)C)C(OCC)=O |
MDL No. : | MFCD00009115 |
InChI Key : | FZUGPQWGEGAKET-UHFFFAOYSA-N |
Pubchem ID : | 25127 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 14 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.36 |
Num. rotatable bonds | 4 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 56.74 |
TPSA ? Topological Polar Surface Area: Calculated from |
29.54 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.58 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.66 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.93 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.23 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.66 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.21 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.77 |
Solubility | 0.33 mg/ml ; 0.00171 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.93 |
Solubility | 0.226 mg/ml ; 0.00117 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.99 |
Solubility | 0.196 mg/ml ; 0.00102 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) |
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) |
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 |
-5.59 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 |
0.0 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) |
1.46 |
* 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 hydrogenchloride; In hexane; tert-butyl methyl ether; ethyl acetate; | EXAMPLE 8 Preparation of (3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19),16-tetraen-23-yne-3,25-diol Diacetate A solution of 16.4 g (34.3 mmol) (3beta)-cholesta-5,7,16-trien-23-yne-3,25-diol diacetate and 1.64 g ethyl 4-dimethylaminobenzoate in 1.7 L of tert-butyl methyl ether at -20 C. was irradiated with a 450 W medium pressure lamp through a quartz immersion well. During the photolysis, the arc housing was constantly purged with a slow current of nitrogen. After 8 hr of irradiation at 0 to -20 C., a uranium filter was inserted in the arc housing, and then 66 mg of <strong>[784-04-3]9-acetylanthracene</strong> was added to the solution. After 1 hr 45 min of irradiation through the filter at 0 to -20 C., the solution was allowed to warm to room temperature overnight, and then washed four times with a total of 400 mL of 3N HCl. The organic layer was then washed with 200 mL of saturated aqueous NaHCO3 and dried over Na2 SO4. The solution was concentrated to dryness. Then the residual oil was purified by chromatography on silica gel, eluding with 3 L of 7% ethyl acetate in hexane. After discarding about 0.8 L of eluent, the desired fractions were combined and concentrated to give about 13 g of a clear oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanol; hexane; tert-butyl methyl ether; | EXAMPLE 11 (1alpha,3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19),16-tetraen-23-yne-1,3,25-triol A 2-L photoreactor was charged with 10 g (24.4 mmol) of (1alpha,3beta)-cholesta-5,7,16-trien-23-yne-1,3,25-triol, 1 g of ethyl 4-dimethylaminobenzoate, 1.45 L of methanol, and 250 mL of tert-butyl methyl ether. After cooling to -10 C., the solution was irradiated with a 450 W medium pressure Hg lamp at -10 to -30 C. for 7.5 hr. A uranium filter was inserted to the arc housing, and 50 mg of <strong>[784-04-3]9-acetylanthracene</strong> in 2 mL of tert-butyl methyl ether was added. The mixture was irradiated with the same lamp through the filter at -10 to -30 C. for 1.5 hr. The mixture was allowed to warm to from temperature overnight. The solution was concentrated to about 1 L, and then refluxed for 4 hr. The mixture was allowed to cool to room temperature overnight, and concentrated to dryness. The residue was purified repeatedly by chromatography on silica gel, eluding with 60% EtOAc in hexane. The desired fractions were combined and concentrated to dryness. The residue was then recrystallized from aqueous methanol to afford (1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19),16-tetraen-23-yne-1,3,25-triol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: A flame-dried Schlenk test tubewith a magnetic stirring bar was charged with NaH (60% suspension in mineral oil) in dry THF (4 mL) at room temperature under N2 atmosphere.4-(Dimethylamino)acetophenone (250 mg, 1.53 mmol) was then added and the mixture was stirred for 10 min, followed by the addition of ethyl benzoate (340 mg, 1.76 mmol). The reaction mixture was refluxed for 8 h to give a viscous yellow suspension. The reaction was quenched with ice water(50 mL), and the pH was adjusted to 5-7 with hydrochloric acid. The light yellow precipitates formed were quickly filtrated and washed with cold water. The crude product was recrystallized with ethanol / water = 1:1 to afford the pure dibenzoylmethane derivative as light yellow needles.2 For the precursor of 3, the reaction mixture was extracted with ethyl acetate (20 mL × 3). The combined organic phase was washed with water, dried over anhydrous Na2SO4 and filtered. After removal of the volatile solvent by rotary evaporation, the crude product was obtained by flash chromatography. Recrystallization with ethanol / water = 1:1 afforded the purecompound as a yellow crystal.3 |
A272649 [1202-25-1]
Methyl 4-dimethylaminobenzoate
Similarity: 0.96
A827114 [18358-63-9]
Methyl 4-(methylamino)benzoate
Similarity: 0.91
A195711 [66315-23-9]
Ethyl 3-amino-4-(methylamino)benzoate
Similarity: 0.88
A272649 [1202-25-1]
Methyl 4-dimethylaminobenzoate
Similarity: 0.96
A827114 [18358-63-9]
Methyl 4-(methylamino)benzoate
Similarity: 0.91
A479554 [128742-76-7]
Methyl 1-methyl-1H-indole-5-carboxylate
Similarity: 0.89
A411067 [887602-89-3]
Methyl indolizine-7-carboxylate
Similarity: 0.88
A272649 [1202-25-1]
Methyl 4-dimethylaminobenzoate
Similarity: 0.96
A827114 [18358-63-9]
Methyl 4-(methylamino)benzoate
Similarity: 0.91
A195711 [66315-23-9]
Ethyl 3-amino-4-(methylamino)benzoate
Similarity: 0.88