Structure of 25834-16-6
*Storage: {[sel_prStorage]}
*Shipping: {[sel_prShipping]}
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 2 weeks
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. : | 25834-16-6 |
Formula : | C8H2Br2O3 |
M.W : | 305.91 |
SMILES Code : | O=C(O1)C2=C(Br)C=CC(Br)=C2C1=O |
MDL No. : | MFCD01117424 |
InChI Key : | OUAOHMOFJGFOSR-UHFFFAOYSA-N |
Pubchem ID : | 54169537 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319 |
Precautionary Statements: | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
Num. heavy atoms | 13 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 51.59 |
TPSA ? Topological Polar Surface Area: Calculated from |
43.37 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.51 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.67 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.52 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
3.1 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.17 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.6 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.76 |
Solubility | 0.0531 mg/ml ; 0.000174 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.23 |
Solubility | 0.179 mg/ml ; 0.000585 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.16 |
Solubility | 0.0213 mg/ml ; 0.0000697 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) |
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 |
-6.27 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<0.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.06 |
* 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 |
---|---|---|
15% | With sulfuric acid; dibromohydantoin,; for 4.0h; | 592 g of phthalic anhydride was added to 1 L of concentrated sulfuric acid (70% by mass), and the mixture was dissolved and dissolved. After the solution was dissolved, 572 g of dibromohydantoin was added in three portions.The temperature was controlled by a water bath. After mechanical stirring for 4 hours, the reaction system was poured into 2.5 L of ice water, and 5 L of dichloromethane was added thereto, stirred well, and suction filtered.The filter cake was washed with dichloromethane, and 1.25 L of a saturated aqueous sodium thiosulfate solution was added to the filtrate to remove brown.The organic layer was dried over anhydrous sodium sulfate and evaporatedThe mixture was heated to reflux with ethyl acetate, and then filtered, and then filtered, and ethyl acetate was evaporated to give a white solid (I) (3,6-dibromophthalic anhydride) in a yield of 15%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | With acetic anhydride; for 1.0h;Reflux; | 3,6-dibromophthalic acid (34c) (2.5 g, 7.71 mmol) was refluxed for 1 hour with acetic anhydride (8.33 ml, 81.5 mmol). The reaction mixture was cooled in an ice bath and the resulting precipitate was filtered, washed with cold ether and dried under reduced pressure to afford 4,7-dibromoisobenzofuran- l ,3-dione (34d) (1.6 g , 69 %) as a solid. MS (EI) m/z: 306.9 (M+ l). ? NMR (400 MHz, DMSO): 8 8.05 (s, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Typical halogen-containing anhydrides include: 3-chlorophthalic anhydride, 4-bromophthalic anhydride, 3,6-dibromophthalic anhydride, tetrabromophthalic anhydride, tetrachlorophthalic anhydride, 1,4,5,6,7,7-hexachlorobicyclo(2.2.1)-5-heptene-2,3-dicarboxylic anhydride. 1,4,5,6,7,7-hexachloro-2-methylbicyclo(2.2.1)-5-heptene-2,3-dicarboxylic anhydride, 1,4,5,6,7,7-hexachlorobicyclo(2.2.1)-5-heptene-2-acetic-2-carboxylic anhydride 5,6,7,8,9,9-hexachloro-1,2,3,4,4a,5,8,8a-octahydro-5,8-methano-2,3-naphthalene dicarboxylic anhydride, ... |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetic acid; | Example 1 N-(2-ethylhexyl)-3,6-dibromophthalimide: <strong>[25834-16-6]3,6-Dibromo phthalic anhydride</strong> (1.53 g, 5 mmol), 2-ethylhexyl amine (0.84 g, 6.5 mmol) and glacial acetic acid (30 ml) were combined and refluxed under argon for two hours. After most of the acetic acid was removed under reduced pressure, N-(2-ethylhexyl)-3,6-dibromophthalimide was separated via column chromatography (silica gel, dichloromethane:hexanes 1:3). Colorless crystals were obtained after recrystallization from hexanes (1.88 g, 90%). 1H NMR (CDCl3, 400 MHz, ppm): delta 7.63 (s, 2H), 3.56 (d, 2H), 1.80 (m, 1H), 1.29 (m, 8H), 0.88 (m, 6H). 13C NMR (CDCl3, 100 MHz, ppm): delta 165.34, 139.71, 131.42, 117.71, 42.66, 38.46, 30.77, 28.76, 24.09, 23.16, 14.26, 10.59. mp: 65 C. GC-MS: m/z: 415 (C16H19Br2NO2+), 319 (100%). Anal. Calcd for C16H19Br2NO2(%): C, 46.07; H, 4.59; N, 3.36. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62.5% | With urea; In 5,5-dimethyl-1,3-cyclohexadiene; at 150℃; for 0.5h;Microwave irradiation; | 4.7- dibromoisobenzofuran- l ,3-dione (34d) (1.6 g, 5.23 mmol), urea (0.47 g, 7.86 mmol) and xylene (15 ml) were mixed together and heated in a microwave for 30 min at 150C. The resulting reaction mixture was cooled at room temperature and the precipitate so obtained was filtered, washed with water and dried under reduced pressure to afford 4,7-dibromoisoindoline- l ,3-dione (34e) ( 1 g, 62.5%) as a solid. MS (EI) m/z: 305.9 (M+ l). ? NMR (400 MHz, DMSO): 8 1 1.69 (s, 1H), 7.86 (d, J = 8.4 Hz, 2H).. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With acetic acid; at 130℃; for 20.0h; | 153 g of <strong>[25834-16-6]3,6-dibromophthalic anhydride</strong> was added to 1 L of acetic acid, and 65 g of benzylamine was added thereto with stirring, and the reaction was stirred at 130 C for 20 hours.After cooling, the resulting mixture was suction filtered, washed with 0.1 L of acetic acid.A white solid (2-benzyl-4,7-dibromoisoindoline-1,3-dione) was obtained in a yield of 96%. . |