Structure of 81316-36-1
*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. : | 81316-36-1 |
Formula : | C9H7BrO3 |
M.W : | 243.05 |
SMILES Code : | O=C(OC)C(C1=CC=CC(Br)=C1)=O |
MDL No. : | MFCD11973930 |
InChI Key : | JHRVFNCYNNNVSI-UHFFFAOYSA-N |
Pubchem ID : | 11615668 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 13 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.11 |
Num. rotatable bonds | 3 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 50.43 |
TPSA ? Topological Polar Surface Area: Calculated from |
43.37 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.13 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.35 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.8 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.73 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.26 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.06 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.97 |
Solubility | 0.26 mg/ml ; 0.00107 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.9 |
Solubility | 0.306 mg/ml ; 0.00126 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.28 |
Solubility | 0.127 mg/ml ; 0.000524 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 |
-6.11 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 |
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) |
1.77 |
* 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 caesium carbonate; In DMF (N,N-dimethyl-formamide); at 40℃; for 1h; | A 100-ml round-bottom flask fitted with a stirbar, condenser, and septum was flushed with N2 and charged with 3-bromoacetophenone (2.50 g) and anhydrous pyridine (20 mL), followed by selenium dioxide (2.8 g). The reaction mixture was heated to 100 C. After one hour, the reaction was cooled to room temperature and pyridine was distilled off under reduced pressure. The resulting thick oil was partitioned between 50 ml 1N HCl and 50 ml EtOAc. The aqueous phase was extracted once more with 50 ml EtOAc, and the combined organic phase was dried over sodium sulfate and concentrated in vacuo. The resulting crude acid was azeotroped with 10 ml of anhydrous toluene. To a 100-ml round-bottom flask containing the crude acid were added anhydrous DMF (20 ml), Cs2C03 (4.11 g), and methyl iodide (3.58 g) sequentially. The mixture was heated at 40 C for 1 hour under N2, cooled to room temperature, diluted with 200 ml saturated NH4Cl solution, and extracted two times with 200 ml EtOAc/hexanes (1/1). The combined organic phase was dried over Na2S04, concentrated in vacuo, and purified by column chromatography on silica gel (25% EtOAc/hexanes) to provide the desired product. ¹H NMR (CDCl3) : 8.22 (s, 1H), 8.01 (d, J=8 Hz, 1H), 7.83 (d, J=8 Hz, 1H), 7.44 (t, J=8 Hz, 1H), 4.0 (s, 3H) MS: m/e 243/245 (M+1)+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid; at 80℃; | [000970] A mixture of Compound 261B (3.00 g, 13.22 mmol) and concentrated H2S04 (1 mL) in methanol (50 mL) was stirred at 80 C for 16. After evaporation, the residue was diluted with ethyl acetate (200 mL), washed with water (200 mL) and brine (200 mL), dried over anhydrous sodium sulfate, and purified with flash column chromatography on silica gel (ethyl acetate in petroleum ether, from 0% to 10% v/v) to furnish Compound 261C. |
A251848 [57699-28-2]
Methyl 2-(4-bromophenyl)-2-oxoacetate
Similarity: 0.98
A150012 [20201-26-7]
Ethyl 2-(4-bromophenyl)-2-oxoacetate
Similarity: 0.95
A374077 [7194-78-7]
2-(3-Bromophenyl)-2-oxoacetic acid
Similarity: 0.91
A157327 [122394-38-1]
Methyl 2-(2-bromophenyl)-2-oxoacetate
Similarity: 0.90
A173687 [7099-87-8]
2-(4-Bromophenyl)-2-oxoacetic acid
Similarity: 0.89
A251848 [57699-28-2]
Methyl 2-(4-bromophenyl)-2-oxoacetate
Similarity: 0.98
A150012 [20201-26-7]
Ethyl 2-(4-bromophenyl)-2-oxoacetate
Similarity: 0.95
A374077 [7194-78-7]
2-(3-Bromophenyl)-2-oxoacetic acid
Similarity: 0.91
A157327 [122394-38-1]
Methyl 2-(2-bromophenyl)-2-oxoacetate
Similarity: 0.90
A173687 [7099-87-8]
2-(4-Bromophenyl)-2-oxoacetic acid
Similarity: 0.89
A251848 [57699-28-2]
Methyl 2-(4-bromophenyl)-2-oxoacetate
Similarity: 0.98
A150012 [20201-26-7]
Ethyl 2-(4-bromophenyl)-2-oxoacetate
Similarity: 0.95
A157327 [122394-38-1]
Methyl 2-(2-bromophenyl)-2-oxoacetate
Similarity: 0.90
A139136 [608128-34-3]
(E)-Methyl 4-(4-bromophenyl)-2-oxobut-3-enoate
Similarity: 0.88
A309479 [1035235-10-9]
Methyl 4-(2-bromophenyl)-2,4-dioxobutanoate
Similarity: 0.87
A251848 [57699-28-2]
Methyl 2-(4-bromophenyl)-2-oxoacetate
Similarity: 0.98
A150012 [20201-26-7]
Ethyl 2-(4-bromophenyl)-2-oxoacetate
Similarity: 0.95
A374077 [7194-78-7]
2-(3-Bromophenyl)-2-oxoacetic acid
Similarity: 0.91
A157327 [122394-38-1]
Methyl 2-(2-bromophenyl)-2-oxoacetate
Similarity: 0.90
A173687 [7099-87-8]
2-(4-Bromophenyl)-2-oxoacetic acid
Similarity: 0.89