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CAS No. : | 270596-42-4 | MDL No. : | MFCD01318372 |
Formula : | C15H20ClNO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XHNLLTGZBXJRGH-LBPRGKRZSA-N |
M.W : | 313.78 | Pubchem ID : | 2761571 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.47 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 81.16 |
TPSA : | 75.63 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.03 cm/s |
Log Po/w (iLOGP) : | 2.82 |
Log Po/w (XLOGP3) : | 3.08 |
Log Po/w (WLOGP) : | 3.25 |
Log Po/w (MLOGP) : | 2.74 |
Log Po/w (SILICOS-IT) : | 2.7 |
Consensus Log Po/w : | 2.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.41 |
Solubility : | 0.122 mg/ml ; 0.00039 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.34 |
Solubility : | 0.0145 mg/ml ; 0.0000462 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.18 |
Solubility : | 0.0208 mg/ml ; 0.0000662 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.81 |
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 sodium hydrogencarbonate In tetrahydrofuran; water at 20℃; for 24 h; | Under stirring at room temperature,To a solution of 300 mL of a mixed solvent of 300 mL of tetrahydrofuran and water (vTHF: v H2O = 1: 1)Three reaction bottles,The compound (62.8 g, 0.2 mol, 1 eq) obtained in Example 13, Boc2O (52.4 g, 0.24 mol, 1.2 eq)NaHCO3 (20.2 g, 0.24 mol, 1.2 eq),The reaction was carried out at room temperature for 24h, and the reaction was monitored by TLC.After the reaction is completed,Add 3M dilute hydrochloric acid solution,PH adjusted to 2-3, the aqueous phase was extracted three times with ethyl acetate, the combined organic phase,Dried over anhydrous sodium sulfate,Remove most of the solvent,Recrystallization from ethyl acetate n-hexane to give a white solid in 96percent yield. |
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