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CAS No. : | 219509-79-2 | MDL No. : | MFCD04038709 |
Formula : | C11H20N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QANARYJGEGFNNQ-UHFFFAOYSA-N |
M.W : | 244.29 | Pubchem ID : | 11118267 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.82 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 69.88 |
TPSA : | 59.08 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.23 cm/s |
Log Po/w (iLOGP) : | 3.02 |
Log Po/w (XLOGP3) : | 0.79 |
Log Po/w (WLOGP) : | 0.54 |
Log Po/w (MLOGP) : | 0.62 |
Log Po/w (SILICOS-IT) : | -0.05 |
Consensus Log Po/w : | 0.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.52 |
Solubility : | 7.34 mg/ml ; 0.03 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.61 |
Solubility : | 5.97 mg/ml ; 0.0245 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.64 |
Solubility : | 55.4 mg/ml ; 0.227 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.36 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
62% | Stage #1: With triethylamine; 1,1'-carbonyldiimidazole In N,N-dimethyl-formamide at 25 - 60℃; for 0.5 h; Stage #2: at 60℃; for 21 h; |
25° C under conditions to N'N- carbonyldiimidazole (205mg, 1.23mmol) and triethylamine (0.26mL,1.84mmol) in anhydrous DMF (6mL) was added dropwise a solution of 1-Boc-2- piperazine carboxylate(250mg, 1.02mmol) in anhydrous DMF (10mL) solution, 60 ° C The reaction 30min, was added anhydrousmethanol (10mL), 60 ° C 21H reaction, the solvent was removed, a saturated sodium chloride solution (10mL× 3) wash Polyester, ethyl acetate (15mL × 2) was extracted, the combined organic phase was dried overanhydrous Na 2 SO 4, the solvent was removed concentrate was subjected to column chromatographySeparation (eluent: Petroleumether / EtOAc (v / v) = 4/1), to give 194mg colorless oil: 1-tert-butoxycarbonyl-2,4-piperazine Acid methyl ester, Yield: 62percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With hydrogenchloride In dichloromethane; ethyl acetate at 20℃; for 1 h; | The compound 1-tert-butoxycarbonyl-2,4-piperazine carboxylate (0.18g, 0.61mmol) in dichloromethane(6mL) was added HCl in ethyl acetate solution (4M, 3mL), stirred at rt for 1h, the solvent was removed to give awhite solid 146mg: 1,3-piperazine compound Two carboxylate hydrochloride, yield: 99percent. |
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