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CAS No. : | 120278-07-1 | MDL No. : | MFCD05863884 |
Formula : | C13H18N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YYIQGSYCCNQAGV-UHFFFAOYSA-N |
M.W : | 234.29 | Pubchem ID : | 17846640 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 69.33 |
TPSA : | 55.56 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) : | -6.85 cm/s |
Log Po/w (iLOGP) : | 2.48 |
Log Po/w (XLOGP3) : | 1.24 |
Log Po/w (WLOGP) : | 1.21 |
Log Po/w (MLOGP) : | 1.41 |
Log Po/w (SILICOS-IT) : | 1.14 |
Consensus Log Po/w : | 1.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.07 |
Solubility : | 1.99 mg/ml ; 0.00849 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.0 |
Solubility : | 2.32 mg/ml ; 0.00989 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.63 |
Solubility : | 0.545 mg/ml ; 0.00233 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.61 |
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 |
---|---|---|
100% | Stage #1: With hydrogenchloride In tetrahydrofuran; water at 30 - 55℃; Stage #2: With sodium hydroxide In tetrahydrofuran; dichloromethane; water at 10 - 25℃; |
4_(N-BOC amino)-CBz piperidine (24.4 kg 73.42 mol), THF (65 kg) and 5 M HCl (23.0 kg, 110.13 mol) were combined and heated to 30 -35 0C for ~2 hours, and then at 550C overnight. After cooling the reaction mixture to 100C, dichloromethane (97 kg) and 1OM NaOH (7.97 kg, 145.12 mol) were added, while keeping the temperature at < 25°C. The phases were separated and the organic phase was washed with 25 wt percent NaCl solution (27.5 kg). The <n="66"/>washed organic phase was distilled at atmospheric pressure to a volume of 70 L. Dichloromethane (162 kg) was then added, and the mixture was concentrated by distillation to a volume of 120L to give the title product as a solution in DCM (17.2 kg. 100percent.). lH NMR (CDCI3) 7.33 (5H, m), 5.14 (2H, s), 4.14 (2 H, br s), 2.87 (3H, m), 1.83 (2H, m), 1.66 (3H, m) and 1.28 (2H, m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With hydrazine In ethanol for 0.5 h; Heating / reflux | A mixture of phenylmethyl 4-(l,3-dioxo- l,3-dihydro-2H-isoindol-2-yl)-l -piperidinecarboxylate (1.5 g, 4.11 mmoles) and 25percent hydrazine hydrate (10.0 mL) in ethanol (20 mL) was heated under reflux for 30 minutes. The mixture was evaporated, re-diluted with ethanol and re-evaporated to a solid. The solid was slurried in diethyl ether, collected, washed with diethyl ether and the filtrate evaporated to give the title compound as an oil (quant.) 1η NMR (400 MHz, CHLOROFORM-,/) δ ppm 7.25 - 7.45 (m, 5 H), 5.14 (s, 2 H), 4.89 - 5.07 (m, 1 H), 3.18 - 3.42 (m, 2 H), 2.76 - 2.95 (m, 2 H), 1.74 - 1.94 (m, 2 H), 1.51 - 1.68 (m, 2 H), 1.28 (d, J=6.06 Hz, 2 H). |
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