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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+ |
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CAS No. : | 74785-02-7 | MDL No. : | MFCD08457642 |
Formula : | C8H9BrO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JDBQNNKIOFSPOA-UHFFFAOYSA-N |
M.W : | 201.06 | Pubchem ID : | 10943522 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.41 |
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) : | -6.4 cm/s |
Log Po/w (iLOGP) : | 2.02 |
Log Po/w (XLOGP3) : | 1.59 |
Log Po/w (WLOGP) : | 1.77 |
Log Po/w (MLOGP) : | 2.34 |
Log Po/w (SILICOS-IT) : | 2.68 |
Consensus Log Po/w : | 2.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.4 |
Solubility : | 0.8 mg/ml ; 0.00398 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.63 |
Solubility : | 4.76 mg/ml ; 0.0237 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.49 |
Solubility : | 0.0652 mg/ml ; 0.000324 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.56 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P261-P264-P270-P272-P273-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P333+P313-P363-P391-P405-P501 | UN#: | 3261 |
Hazard Statements: | H302-H314-H317-H400 | 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 |
---|---|---|
45% | With hydrogen bromide In water at 20℃; for 2 h; | To a solution of 48percent hydrobromic acid (15.0 mL) was added 1 ,2-benzenedimethanol (4.0 g, 29.0 mmol), and the reaction mixture was stirred for 2 hours at room temperature. 1 N NaOH aqueous solution was added to the reaction mixture to neutralize the solution to pH 7. The resulting mixture was diluted with ethyl acetate (200 mL), washed sequentially by saturated NaHC03 solution (20 mL) and brine (20 mL), and then dried over anhydrous Na2S04 The solvent was evaporated in vacuo, and the crudemixture was purified by silica gel column chromatography using ethyl acetate/hexane solvent system (0- 30percent gradient on Combi Flash Rf Instrument) to give 2.6 g (45percent) of product S14 as white solid. H NMR (500MHz): 57.30-7.45 (m, 4H), 4.85 (s, 2H), 4.64 (s, 2H), 1.81 (br s, 1 H). |
45% | at 20℃; for 2 h; | Compound S14 To a solution of 48percent hydrobromic acid (15.0 mL) was added 1 ,2-benzenedimethanol (4.0 g, 29.0 mmol) and the reaction mixture was stirred for 2 hours at room temperature. 1 N NaOH aqueous solution was added to the reaction mixture to neutralize the solution to pH 7. The resulting mixture was diluted with ethyl acetate (200 mL), washed sequentially by saturated NaHC03 solution (20 m L) and brine (20 mL), and then dried over anhydrous Na2S04. The solvent was evaporated in vacuo and the crude mixture was purified by silica gel column chromatography using ethyl acetate/hexane solvent system (0-30percent gradient on Combi Flash Rf Instrument) to give 2.6 g (45percent) of product S14 as white solid. 1 H NMR (500MHz) : 57.30-7.45 (m, 4H), 4.85 (s, 2H), 4.64 (s, 2H), 1 .81 (br s, 1 H). Compound S15 |
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