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CAS No. : | 102089-74-7 | MDL No. : | MFCD00274205 |
Formula : | C13H19NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IBDIOGYTZBKRGI-NSHDSACASA-N |
M.W : | 237.30 | Pubchem ID : | 7016461 |
Synonyms : |
|
Chemical Name : | Boc-D-Phenylglycinol |
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 65.93 |
TPSA : | 58.56 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) : | -6.49 cm/s |
Log Po/w (iLOGP) : | 2.56 |
Log Po/w (XLOGP3) : | 1.77 |
Log Po/w (WLOGP) : | 1.92 |
Log Po/w (MLOGP) : | 1.8 |
Log Po/w (SILICOS-IT) : | 1.66 |
Consensus Log Po/w : | 1.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.29 |
Solubility : | 1.21 mg/ml ; 0.00511 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.62 |
Solubility : | 0.572 mg/ml ; 0.00241 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.23 |
Solubility : | 0.138 mg/ml ; 0.000583 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.44 |
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 |
---|---|---|
64% | Example 120A (2S)-[1-(3,5-Dibromo-phenoxymethyl)-2-(1H-indol-3-yl)-ethyl]-carbamic Acid Tert-Butyl Ester A solution of <strong>[626-41-5]3,5-dibromo-phenol</strong> (1 g, 4.1 mmol), (2-hydroxy-1-phenyl-ethyl)-carbamic acid tert-butyl ester (1.2 g, 4.1 mmol), and triphenylphosphine (1.6 g, 2 mmol) in THF (30 mL) was stirred at 0° C. for 30 min. To the mixture was added a solution of di-t-butyl azidodicarboxylate (1.45 g, 9.2 mmol) in 5 ml of THF. The mixture was allowed to warm to room temperature then stirred at room temperature for 20 h. The THF was evaporated off and the residue was taken into ethyl acetate (75 ml), washed with saturated sodium bicarbonate (50 ml) water (50 ml) and brine (50 ml). The ethyl acetate was evaporated of and the residue was purified by flash column chromatography on silica gel, eluding with a solvent gradient of 1:4 to 1:1 ethyl acetate/hexane. Recovered 1.33 g of product (64percent). |
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