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CAS No. : | 89401-28-5 | MDL No. : | MFCD07367007 |
Formula : | C10H14O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KJBPYIUAQLPHJG-SECBINFHSA-N |
M.W : | 166.22 | Pubchem ID : | 10953891 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.08 |
TPSA : | 29.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.22 cm/s |
Log Po/w (iLOGP) : | 2.17 |
Log Po/w (XLOGP3) : | 1.54 |
Log Po/w (WLOGP) : | 1.43 |
Log Po/w (MLOGP) : | 1.56 |
Log Po/w (SILICOS-IT) : | 2.06 |
Consensus Log Po/w : | 1.75 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.95 |
Solubility : | 1.88 mg/ml ; 0.0113 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.77 |
Solubility : | 2.84 mg/ml ; 0.0171 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.8 |
Solubility : | 0.263 mg/ml ; 0.00158 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.04 |
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 |
---|---|---|
96% | With potassium tert-butylate; In tert-butyl alcohol; | Example 14 Asymmetric Hydrogenation of Benzyloxyacetone (Intermediate 9) Complex (S,S)-1 (1.5 mg, 1.25 mumol) was measured into a 100 mL glass autoclave equipped with a teflon-coated stirrer. An asymmetric hydrogenation according to the procedure of Example 5 was carried out using Intermediate 9 (411 mg, 2.5 mmol), a solution of potassium tert-butoxide in 2-methyl-2-propanol (1.0 M solution, 20 muL, 20 mumol; mfd. by Aldrich) and 2-propanol (2.5 mL) with vigorous stirring under a hydrogen atmosphere at 8 atm at 25 C. for 13 hours. After the reaction was completed, the thus obtained solution was concentrated under reduced pressure and compounds derived from the complex were removed by a silica gel chromatography treatment (silica gel 5 g; solvent: diethyl ether) to give (R)-1-benzyloxy-2-propanol (79% ee, 398 mg, 2.39 mmol, yield 96%) as a colorless oil. 1H-NMR (400 MHz, CDCl3) delta 1.15 (d, 3H, J=6.0), 2.45 (s, 1H), 3.29 (dd, 1H, J=9.2, 7.6), 3.47 (dd, 1H, J=9.2, 3.2), 3.96-4.04 (m, 1H), 4.56 (s, 2H), 7.27-7.38 (m, 5H); 13C-NMR (100 MHz, CDCl3), d 18.60, 66.48, 73.29, 75.29, 127.71, 127.76, 128.44, 137.95. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With phosphoric acid; at 125℃; for 8h; | Preparation of (27?)-2-((4,4,8-Trimethyltricyclo[6.3.1.02 5]dodecan-l-yl)oxy)propan-l-ol (Structure la): <strong>[87-44-5]Caryophyllene</strong> (2 g, 9.4 mmol) and (R)- 1 -(Benzyloxy)propan-2-ol (1.3 g, 7.8 mol) were charged into a reactor. Phosphoric acid (40 mg, 85% purity) was added. The reaction mixture was heated to 125 C for 8 hours. The progress and completion of the reaction were monitored by GLC. The reaction was then cooled to 80 C, diluted with ethyl acetate (10 mL) and washed with sodium bicarbonate. The organic layer was separated, washed with brine and concentrated to provide a first crude product, which was purified by silica gel chromatography using a gradient of hexanes and ethyl acetate. The isolated benzylated product was hydrogenated using 5% palladium on carbon (Pd/C) at 30 C and hydrogen (100 psi) to provide a second crude product, which was concentrated and then purified by silica gel chromatography using a gradient of hexanes and ethyl acetate to afford the product (2R)-2- ((4,4,8-trimethyltricyclo[6.3.l.02?5]dodecan-l-yl)oxy)propan-l-ol (Structure la) (-99%). |
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