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. : | 55580-08-0 | MDL No. : | MFCD08446940 |
Formula : | C10H9BrO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JMIWCASGALGDMJ-UHFFFAOYSA-N |
M.W : | 241.08 | Pubchem ID : | 10681548 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 53.52 |
TPSA : | 26.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.05 cm/s |
Log Po/w (iLOGP) : | 2.24 |
Log Po/w (XLOGP3) : | 2.42 |
Log Po/w (WLOGP) : | 2.8 |
Log Po/w (MLOGP) : | 2.05 |
Log Po/w (SILICOS-IT) : | 3.31 |
Consensus Log Po/w : | 2.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.2 |
Solubility : | 0.152 mg/ml ; 0.00063 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.61 |
Solubility : | 0.585 mg/ml ; 0.00243 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.99 |
Solubility : | 0.0244 mg/ml ; 0.000101 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.31 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
80% | With sodium hydride In tetrahydrofuran at 0℃; for 20 h; Reflux | Step H2. 7-Bromo-3,4-dihydrobenzo[b]oxepin-5(2H)-one l-(5-bromo-2-(2-bromoethoxy)phenyl)ethanone from step H (9.0 g, 28.0 mmol) was dissolved in THF (175 mL), cooled to 0 °C and treated with sodium hydride (0.805 g, 33.5 mmol). The reaction mixture was carefully heated to reflux and continued heating for 20 h. The crude mixture was cooled, quenched with 2 M HC1 (50 mL) and partitioned between brine (300 mL) and EtOAc (250 mL). The organic layer was dried over sodium sulfate, concentrated in vacuo and purified by silica gel column chromatography (10-30percent EtOAc/hexanes). The clean fractions were concentrated in vacuo to afford 7-bromo-3,4- dihydrobenzo[b]oxepin-5(2H)-one (5.41 g, 22.4 mmol, 80 percent yield) as a colorless oil. LCMS (M+H)+ = 242.95. 3/4 NMR (500 MHz, chloroform-if) δ 7.91 - 7.85 (m, 1H), 7.54 - 7.48 (m, 1H), 6.98 (d, J=8.5 Hz, 1H), 4.25 (t, J=6.6 Hz, 2H), 2.91 (t, J=6.9 Hz, 2H), 2.23 (quin, J=6.8 Hz, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | at 95 - 120℃; for 1.5 h; Cooling with ice | Step 3: 7-Bromo-3 ,4-dihydrobenzo [b] oxepin-5 (2H)-one To pre-heated PPA (200 g) at 120 °C was added 4-(4-bromophenoxy)butanoic acid from Step 2 (20 g, 77 mmol). The mixture was well mixed at 95 °C for 1 hr then poured onto ice and stirred for 0.5 hrs. The mixture was extracted with ethyl acetate and the organic layers were combined, washed with water, dried over Na2S04and evaporated. The residue was purified by silica gel column chromatography with EtOAc in hexanes (0-30percent) to give the title compound (12 g, 65percent) as a yellow oil. 1H NMR (500 MHz, CDC13) δ ppm 2.23-2.27 (m, 2H), 2.92 (t, J=7.0 Hz, 2H), 4.26 (t, J=6.5 Hz, 2H), 6.99 (d, J=8.5 Hz, 1H), 7.52 (dd, J=8.5, 2.5 Hz, 1H), 7.90 (d, J=2.5 Hz, 1H) |
[ 141106-23-2 ]
8-Bromo-3,4-dihydrobenzo[b]oxepin-5(2H)-one
Similarity: 0.89
[ 141106-23-2 ]
8-Bromo-3,4-dihydrobenzo[b]oxepin-5(2H)-one
Similarity: 0.89
[ 141106-23-2 ]
8-Bromo-3,4-dihydrobenzo[b]oxepin-5(2H)-one
Similarity: 0.89
[ 130200-01-0 ]
7-Bromo-2,2-dimethylchroman-4-one
Similarity: 0.87