There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 4254-67-5 | MDL No. : | MFCD07367994 |
Formula : | C15H13BrO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IAPCKPXQFYWNDN-UHFFFAOYSA-N |
M.W : | 305.17 | Pubchem ID : | 10542593 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.13 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 75.49 |
TPSA : | 26.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.13 cm/s |
Log Po/w (iLOGP) : | 2.73 |
Log Po/w (XLOGP3) : | 4.27 |
Log Po/w (WLOGP) : | 3.69 |
Log Po/w (MLOGP) : | 3.23 |
Log Po/w (SILICOS-IT) : | 4.31 |
Consensus Log Po/w : | 3.65 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.59 |
Solubility : | 0.00793 mg/ml ; 0.000026 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.53 |
Solubility : | 0.00891 mg/ml ; 0.0000292 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.25 |
Solubility : | 0.000171 mg/ml ; 0.00000056 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.03 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 | UN#: | 3261 |
Hazard Statements: | H302-H314 | Packing Group: | Ⅱ |
GHS Pictogram: |
* 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 |
---|---|---|
83% | With phenyltrimethylammonium tribromide In tetrahydrofuran at 0℃; | To a clear solution of 1-(4-(benzyloxy)phenyl)-2-bromoethanone To a clear solution of l-(4-(benzyloxy)phenyl)ethanone (16.1 g, 71.2 mmol) in tetrahydrofuran (200 mL) was added dropwise a solution of phenyltrimethylammonium tribromide (29.4 g, 78 mmol) in tetrahydrofuran (150 mL) at 0°C. After completion of the reaction, the insoluble material was filtered off and washed with tetrahydrofuran. The filtrate was evaporated and the yellow oil was crystallized from isopropanol. (Yield: 17.99 g, 83percent). |
78% | With pyridinium hydrobromide perbromide In methanol; dichloromethane at 20℃; for 3 h; Inert atmosphere | Pyridinium tribromide (9.5 g, 29.8 mmol) was added to a solution of 4-benzyloxy- acetophenone (6.1 g, 27.1 mmol) in CH2CI2 (275 mL) and MeOH (100 mL) at rt. After 3 h at rt the mixture was concentrated and the residue partitioned between water and EtOAc.The layers were separated and the aqueous layer was extracted with EtOAc. The combined organic phases were washed with brine, dried over Na2SO4 and filtered. Concentration of the filtrate and crystallization of the residue from hexane/EtOAc gave the sub-title compound (6.4 g, 21.1 mmol, 78 percent). |
65% | With tetra-N-butylammonium tribromide In tetrahydrofuran; methanol for 49 h; | A solution of tetrabutylammonium tribromide (53g, 110mm) in tetrahydrofuran (70mL) was added dropwise to a suspension of 4-benzyloxyacetophenone (27.38g, 121mmol) in tetrahydrofuran (100mL) and methanol (25mL) over 1 hour. The reaction mixture was then left to stir for 48 hours and the solvent removed in vacuo. The residue was dissolved in ethyl acetate (250mL) and washed with water (250mL). The phases were separated and the aqueous layer was extracted with ethyl acetate (2 x 100mL). The organic layers were combined, dried over magnesium sulfate and concentrated in vacuo to give a solid. The crude residue was recrystallised using cyclohexane to afford the desired product, 22g (65percent). 1H NMR (400 MHz, CDCI3) 6 4.38 (2H, s), 5.10 (2H, s), 7.00 (2H, m), 7.21-7. 40 (5H, m), 7.9 (2H, m). LRMS: m/z APCI+ 305 [MH+]. |
34.6% | With bromine; sodium sulfate In chloroform; water | (2) 4'-Benzyloxy-2-bromoacetophenone 4'-Benzyloxyacetophenone (55.0 g) was stirred in chloroform (500 ml), and bromine (13.0 ml) was added dropwise thereto at room temperature in 30 minutes. The mixture was stirred for 10 minutes, and the reaction mixture was washed with aqueous solution of sodium sulfate, water and saturated saline in turn, dried with anhydrous sodium sulfate and then concentrated. The precipitating crystals were recrystallized from acetone-diisopropyl ether to give 4'-benzyloxy-2-bromoacetophenone (25.7 g, 34.6percent). m.p. 81°-82° C. NMR(CDCl3)δ: 4.4(2H,s), 5.1(2H,s), |
16 g | With bromine In methanol at 0 - 20℃; for 4.5 h; | Step 2: Synthesis of l-(4-(benzyloxy)phenyl)-2-bromoethan-l-one: [0247] To the stirred solution of l-(4-(benzyloxy)phenyl)ethan-l-one (step 1, 25 g, 110.5 mmol) in 200 ml of MeOH at 0°C was added Bromine (4.5 ml, 28.5 mmol) (dropwise addition), stirred for about 30 minutes and stirred for about 4 hours at room temperature. After completion of the reaction (monitored by TLC), the reaction mixture was concentrated and the crude product was dissolved in n-hexane and stirred for about 30 minutes. The obtained solid was filtered and washed with n-hexane then dried and proceeded for next step (wt: 16.0g). M.Wt: 305. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | With silver carbonate In tetrahydrofuran at 0 - 20℃; for 16 h; | Step 1: Preparation of l-(4-(benzyloxy)phenyl)-2-bromoethanone [00170] To a solution of 2-bromo- 1 -(4-hydroxyphenyl)ethanone (2 g, 9.3 mmol) in tetrahydrofuran (70 mL) was added silver carbonate (5.128 g, 18.6 mmol) and the reaction mixture was cooled to 0 °C. Benzyl bromide (1.32 m L, 11.16 mmol) was added drop wise and the reaction mixture was stirred at room temperature for 16 h. The reaction mixture was filtered through celite, the filtrate was diluted with ethyl acetate (200 mL) and washed with water (60 mL x 2). The organic layer was dried over anhydrous sodium sulfate, filtered and concentrated. The crude was purified by column chromatography using 6percent ethyl acetate in hexane to afford title l-(4-(benzyloxy)phenyl)-2-bromoethanone (1.22 g, 43percent yield) as a white solid. Calculated M+H: 306.17; Found M+H: 306. |
[ 19381-40-9 ]
1-(3-(Benzyloxy)phenyl)-2-bromoethanone
Similarity: 0.98
[ 51012-63-6 ]
2-Bromo-1-(4-ethoxyphenyl)ethanone
Similarity: 0.91
[ 365572-08-3 ]
2-Bromo-1-(4-isopropoxyphenyl)ethanone
Similarity: 0.88
[ 53704-75-9 ]
2-Bromo-1-(4-butoxyphenyl)ethanone
Similarity: 0.86
[ 27475-14-5 ]
Methyl 2-(benzyloxy)-5-(2-bromoacetyl)benzoate
Similarity: 0.85
[ 19381-40-9 ]
1-(3-(Benzyloxy)phenyl)-2-bromoethanone
Similarity: 0.98
[ 51012-63-6 ]
2-Bromo-1-(4-ethoxyphenyl)ethanone
Similarity: 0.91
[ 365572-08-3 ]
2-Bromo-1-(4-isopropoxyphenyl)ethanone
Similarity: 0.88
[ 53704-75-9 ]
2-Bromo-1-(4-butoxyphenyl)ethanone
Similarity: 0.86
[ 27475-14-5 ]
Methyl 2-(benzyloxy)-5-(2-bromoacetyl)benzoate
Similarity: 0.85
[ 19381-40-9 ]
1-(3-(Benzyloxy)phenyl)-2-bromoethanone
Similarity: 0.98
[ 51012-63-6 ]
2-Bromo-1-(4-ethoxyphenyl)ethanone
Similarity: 0.91
[ 365572-08-3 ]
2-Bromo-1-(4-isopropoxyphenyl)ethanone
Similarity: 0.88
[ 53704-75-9 ]
2-Bromo-1-(4-butoxyphenyl)ethanone
Similarity: 0.86
[ 27475-14-5 ]
Methyl 2-(benzyloxy)-5-(2-bromoacetyl)benzoate
Similarity: 0.85
[ 19381-40-9 ]
1-(3-(Benzyloxy)phenyl)-2-bromoethanone
Similarity: 0.98
[ 51012-63-6 ]
2-Bromo-1-(4-ethoxyphenyl)ethanone
Similarity: 0.91
[ 365572-08-3 ]
2-Bromo-1-(4-isopropoxyphenyl)ethanone
Similarity: 0.88
[ 53704-75-9 ]
2-Bromo-1-(4-butoxyphenyl)ethanone
Similarity: 0.86
[ 27475-14-5 ]
Methyl 2-(benzyloxy)-5-(2-bromoacetyl)benzoate
Similarity: 0.85