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. : | 214894-89-0 | MDL No. : | MFCD05664400 |
Formula : | C9H9BrO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UUZNNLAGACPGPQ-UHFFFAOYSA-N |
M.W : | 229.07 | Pubchem ID : | 15380889 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.15 |
TPSA : | 18.46 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) : | -6.14 cm/s |
Log Po/w (iLOGP) : | 2.41 |
Log Po/w (XLOGP3) : | 2.2 |
Log Po/w (WLOGP) : | 2.2 |
Log Po/w (MLOGP) : | 1.85 |
Log Po/w (SILICOS-IT) : | 3.14 |
Consensus Log Po/w : | 2.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.95 |
Solubility : | 0.257 mg/ml ; 0.00112 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.22 |
Solubility : | 1.37 mg/ml ; 0.006 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.69 |
Solubility : | 0.0464 mg/ml ; 0.000203 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.35 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
62% | With phosphorus tribromide In diethyl ether at 0 - 20℃; for 1.16667 h; | A solution of 20 (3.75 g, 32.3 mmol) in diethyl ether (80 mL) was cooled to 0 °C and phosphorous tribromide (3.67 mL, 38.8 mmol) was added dropwise. The solution was stirred at 0 °C for 10 min, then at r.t. for 1 h. Water (10 mL) was added cautiously to quench the excess of reagent and the mixture was diluted with diethyl ether and washed with water (3 x 50 mL). The combined organic layers were washed with brine (100 mL), dried over Na2S04, filtered and concentrated under reduced pressure to obtain 21 as a brown solid (4.61 g, 62percent). 1H NMR (CDCI3) δ 6.91-6.77 (m, 3H), 4.52 (s, 2H), 4.35-4.33 (m, 2H), 4.29-4.27 (m, 2H). Found: [M+H- Br]=149.5. |
62% | With phosphorus tribromide In diethyl ether at 0 - 20℃; for 1 h; | A solution of the above alcohol (3.75 g, 32.3 mmol) in Et2O (80mL) was cooled to 0 C and phosphorous tribromide (3.67 mL, 38.8mmol) was added dropwise. The solution was stirred at 0 C for 10min, then at 20 C for 1 h. Water (10 mL) was added cautiously toquench the excess of reagent and the mixture was diluted withdiethyl ether and washed with water (3 50 mL). The combinedorganic layers were washed with brine (100 mL), dried over Na2-SO4, filtered and concentrated under reduced pressure to obtain5-(bromomethyl)-2,3-dihydrobenzo[b][1,4]dioxine as a brownsolid (4.61 g, 62percent). 1H NMR (CDCl3, 400 MHz) d 6.91–6.77 (m,3H), 4.52 (s, 2H), 4.35–4.33 (m, 2H), 4.29–4.27 (m, 2H). Found:[M+H-Br] = 149.5. |
[ 79440-34-9 ]
6-(Bromomethyl)-2,3-dihydrobenzo[b][1,4]dioxine
Similarity: 0.88
[ 101417-40-7 ]
4-(Bromomethyl)benzo[d][1,3]dioxole
Similarity: 0.79
[ 103633-30-3 ]
1-(Benzyloxy)-2-(bromomethyl)benzene
Similarity: 0.78
[ 172900-73-1 ]
4-(Bromomethyl)-1-methoxy-2-(3-methoxypropoxy)benzene
Similarity: 0.78
[ 79440-34-9 ]
6-(Bromomethyl)-2,3-dihydrobenzo[b][1,4]dioxine
Similarity: 0.88
[ 29668-43-7 ]
2,3-Dihydrobenzo[b][1,4]dioxine-5-carbaldehyde
Similarity: 0.77
[ 274910-19-9 ]
(2,3-Dihydrobenzo[b][1,4]dioxin-5-yl)methanol
Similarity: 0.76
[ 1706440-07-4 ]
5-Ethynyl-2,3-dihydrobenzo[b][1,4]dioxine
Similarity: 0.76
[ 116757-66-5 ]
7-Methoxy-2,3-dihydrobenzo[b][1,4]dioxine-6-carbaldehyde
Similarity: 0.75