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CAS No. : | 84773-28-4 | MDL No. : | MFCD20449320 |
Formula : | C9H13NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ULIMZYAYESNNIP-VIFPVBQESA-N |
M.W : | 151.21 | Pubchem ID : | 11030005 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 44.99 |
TPSA : | 32.26 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) : | -6.77 cm/s |
Log Po/w (iLOGP) : | 1.85 |
Log Po/w (XLOGP3) : | 0.64 |
Log Po/w (WLOGP) : | 0.61 |
Log Po/w (MLOGP) : | 1.26 |
Log Po/w (SILICOS-IT) : | 1.38 |
Consensus Log Po/w : | 1.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.39 |
Solubility : | 6.21 mg/ml ; 0.0411 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.89 |
Solubility : | 19.4 mg/ml ; 0.128 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.7 |
Solubility : | 0.304 mg/ml ; 0.00201 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.34 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-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 |
---|---|---|
85% | In toluene; at 100℃; for 0.5h; | LAH (1.62 g, 5.0 eq) was added to a round flask under nitrogen followed by the slow addition of anhydrous THF (200 mL). N-Boc-D-phenylglycinol (10 g, 42.7 mmol) was added and the reaction mixture was refluxed overnight under N2. The mixture was cooled to room temperature, then to 0 C and NAOH (10% solution) was added until it generated no bubbles. Another 200 mL of THF was added during the neutralization, then 50 g of NaS04 was added. After stirring, the mix was filtered and the solid was washed with THF. The combined solution was concentrated to yield 6.2 g of colorless oil. To the oil, di-tert-butyl dicarbonate (BOC20, 13.8 g, 5 mmol) was added. Bubbles formed right away and the mixture was diluted with toluene (10 mL) and heated at 100 C for 0.5 hr. A short column chromatography was used to wash out BOC20 first by hexane/ethyl acetate (8/2), then hexane/ethyl acetate (2/8) to give compound 8a (9.0 g, yield=85%). MS (M-Boc+H) + : 152.2. NMR (CDC13), 8, 7.38- 7.22 (m, 5H), 5.25-5. 15 (m, 1H), 4.05-4. 00 (m, 2H), 2.70 (s, 3H), 1.66 (br, 1H), 1. 48 (s, 9H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | sodium methylate; In methanol; at -20℃; for 72.0h; | (33a) To a solution of ethyl (2,3-tra7z)-3-?henyloxirane-2-carboxylate (13.4 g, 70.2 mmol) in methanol (35 mL) at -20 0C was added the (2/?)-2-(methylamino)-2-phenylethanol (12.6 g, 83.4 mmol) [Karim, A., et al., J. Organometallic Chem. (1986), 317(1), 93-104.], followed by catalytic sodium methoxide (25%, 30 drops). The reaction mixture was placed in a freezer ( 20 0C) for 3 d, diluted with 10% HCl (10 drops), water (100 mL), and extracted with DCM. The combined organic layers were dried, filtered and evaporated to afford the title compound (33a) (12.2 g,63%). MS APCI, m/z = 276 (M+l), 298 (M+Na). HPLC: 5.68, 5.74 min (Method E). |
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