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. : | 666747-06-4 | MDL No. : | MFCD09996906 |
Formula : | C7H6Br2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VXEVXBMLHQPKGA-UHFFFAOYSA-N |
M.W : | 265.93 | Pubchem ID : | 17836195 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.97 |
TPSA : | 20.23 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) : | -6.2 cm/s |
Log Po/w (iLOGP) : | 2.3 |
Log Po/w (XLOGP3) : | 2.42 |
Log Po/w (WLOGP) : | 2.55 |
Log Po/w (MLOGP) : | 3.03 |
Log Po/w (SILICOS-IT) : | 3.03 |
Consensus Log Po/w : | 2.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.39 |
Solubility : | 0.108 mg/ml ; 0.000406 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.49 |
Solubility : | 0.866 mg/ml ; 0.00326 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.93 |
Solubility : | 0.031 mg/ml ; 0.000117 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.4 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
44% | With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 80℃; for 5 h; Inert atmosphere | Zinc cyanide (1.01 g, 8.65 mmol) and tetrakis(triphenylphosphine) palladium (Pd(PPh3)4, 0.50 g, 0.43 mmol) were added into a solution of 2,4-dibromobenzyl alcohol (1-1, 2.3 g, 8.65 mmol) in DMF (20 mL). After deoxygenated via argon bubbling, the reaction mixture was heated at 80 °C and reacted for 5 hours, cooled down to room temperature, diluted with ethyl acetate (80 mL), washed successively with water (80 mLx3) and saturated brine (80 mLx3), dried with anhydrous sodium sulfate and filtered. The filtrate was concentrated to obtain a crude product. The crude product was then purified by column chromatography (elution system: petroleum ether: ethyl acetate = 15/1-4/1) to obtain a white solid product (0.81 g, 44percent yield). The molecular ion peak shown by liquid chromatography-mass spectrometry was: MS (ESI): m/z 211.9/213.9 [M+H]+. NMR: 1HNMR (400 MHz, CDCl3) δ: 7.82 (s, 1 H), 7.69 (d, J = 8.0 Hz, 1 H), 7.65 (d, J = 8.0 Hz, 1 H), 4.80 (s, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 1 h; | At 0 °C, lithium aluminum hydride (1.14 g, 30 mmol) was dropped into a solution of methyl 2,4-dibromobenzoate (5.90 g, 20 mmol) in tetrahydrofuran (120 mL) slowly. The ice-salt bath used was removed after that dropping. The reaction was complete (detected with LCMS and TLC) after stirred for 1 hour at room temperature. The mixture was cooled to 0 °C again and the reaction was quenched with water (1.14 mL) and 10percent NaOH solution (11.4 mL) respectively. After stirred for 15 min at room temperature, the mixture was filtered and then the filter cake was washed with tetrahydrofuran (60 mL*2) and ethyl acetate EA (60 mL*2). The filtrate was dried with anhydrous sodium sulfate, filtered, concentrated, and then purified by column chromatography (elution system: petroleum ether: ethyl acetate = 10/1-4/1) to obtain a colorless oil product (2.3 g, 43percent yield). The molecular ion peak shown by liquid chromatography-mass spectrometry was: MS (ESI): m/z 246.9/248.9/250.9 [M-OH]+. |
[ 68120-35-4 ]
(3-Bromo-4-methylphenyl)methanol
Similarity: 0.97
[ 68120-35-4 ]
(3-Bromo-4-methylphenyl)methanol
Similarity: 0.97
[ 68120-35-4 ]
(3-Bromo-4-methylphenyl)methanol
Similarity: 0.97