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CAS No. : | 18962-05-5 | MDL No. : | |
Formula : | C10H12O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WDANSDASCKBVKH-UHFFFAOYSA-N |
M.W : | 164.20 | Pubchem ID : | 250077 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.94 |
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) : | -5.48 cm/s |
Log Po/w (iLOGP) : | 2.12 |
Log Po/w (XLOGP3) : | 2.56 |
Log Po/w (WLOGP) : | 2.29 |
Log Po/w (MLOGP) : | 1.74 |
Log Po/w (SILICOS-IT) : | 2.49 |
Consensus Log Po/w : | 2.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.64 |
Solubility : | 0.374 mg/ml ; 0.00228 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.76 |
Solubility : | 0.285 mg/ml ; 0.00174 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.9 |
Solubility : | 0.207 mg/ml ; 0.00126 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
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 |
---|---|---|
77% | With Ki; potassium carbonate In hexane; ethyl acetate; N,N-dimethyl-formamide | REFERENCE EXAMPLE 3 4-Isopropoxybenzaldehyde To a solution of 2 g (16.38 mmol) of 4-hydroxybenzaldehyde in 100 mL of DMF, 2.72 g (19.69 mmol) of K2CO3, 2.74 g (16.52 mmol) of KI and 3.94 mL (39.38 mmol) of 2-iodopropane was added under argon. The mixture was stirred at 80° C. overnight, concentrated and the residue obtained was partitioned between CHCl3 and H2O. The phases were separated, the aqueous phase was extracted with CHCl3 and the combined organic phases were dried over MgSO4 and concentrated. The crude product obtained was purified by chromatography on silica gel using EtOAc/hexane mixtures of increasing polarity as eluent, to give 2.08 g of the title compound of the example as an oil (77percent yield). 1H-NMR (300 MHz, CDCl3 δ TMS): 1.39 (d, J=6 Hz, 6H), 4.67 (m, 1H), 6.96 (d, J=8.7 Hz, 2H), 7.81 (d, J=8.7 Hz, 2H), 9.87 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With hemicucurbituril supported [Bmim]Cl In toluene for 10 h; Reflux | General procedure: A mixture of aryl halide (1 mmol) and sodium alkoxide(3.0 mmol) was refluxed in the presence of 200 mg ofHmCucSILP catalyst in toluene (5 mL) for an appropriatetime as indicated in Table 2. After completion of thereaction, the reaction mixture was filtered and solvent wasevaporated in vacuo to give the crude product, which waspurified by column chromatography over silica gel usinghexane/EtOAc as the eluent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With hemicucurbituril supported [Bmim]Cl In toluene for 8 h; Reflux | General procedure: A mixture of aryl halide (1 mmol) and sodium alkoxide(3.0 mmol) was refluxed in the presence of 200 mg ofHmCucSILP catalyst in toluene (5 mL) for an appropriatetime as indicated in Table 2. After completion of thereaction, the reaction mixture was filtered and solvent wasevaporated in vacuo to give the crude product, which waspurified by column chromatography over silica gel usinghexane/EtOAc as the eluent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With hemicucurbituril supported [Bmim]Cl In toluene for 10 h; Reflux | General procedure: A mixture of aryl halide (1 mmol) and sodium alkoxide(3.0 mmol) was refluxed in the presence of 200 mg ofHmCucSILP catalyst in toluene (5 mL) for an appropriatetime as indicated in Table 2. After completion of thereaction, the reaction mixture was filtered and solvent wasevaporated in vacuo to give the crude product, which waspurified by column chromatography over silica gel usinghexane/EtOAc as the eluent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With hydrogen In methanol at 20℃; for 4.1 h; | General procedure: A mixture of 1a (196 mg, 1 mmol) and 1percentPd/Ni bimetallic catalyst9 (60 mg, 30 wt percent) in MeOH (10 mL) was stirred underH2 at room temperature and atmospheric pressure (on an atmosphericpressure hydrogenation apparatus) until the absorption of hydrogen ceased(3.5 h). After the catalyst was removed off by a magnetic stirring bar, thesolution was evaporated in a vaporator to give the product 2a |
81% | Stage #1: With sodium tetrahydroborate In methanol at 0 - 35℃; for 4 h; Stage #2: With hydrogenchloride; water In methanol |
Reference Example 110 (4-Isopropoxyphenyl)methanol With ice cooling, to a solution of 4-isopropoxybenzaldehyde (0.93 g, 5.6 mmol) in methanol (20 mL) was added a solution of sodium tetrahydroborate (0.32 g, 11 mmol) in methanol (10 mL), and the mixture was stirred at room temperature for 4 hours. The mixture was acidified by adding 2 N hydrochloric acid to the reaction solution, and extracted with diethyl ether. The extract was washed with water, and then concentrated under reduced pressure. The residue was purified with silica gel column chromatography (hexane/ethyl acetate = 7: 3) to give the title compound (0.76 g, yield 81percent) as an oily matter. 1H NMR: 1.33 (6H, d, J=6.1), 4.55 (1H, quintet, J=6.1), 4.61 (2H, s), 6.85-6.91 (2H, m), 7.25-7.30 (2H, m). |