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CAS No. : | 688809-98-5 | MDL No. : | MFCD09763582 |
Formula : | C7H16ClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RVJIISYICORWPY-UHFFFAOYSA-N |
M.W : | 165.66 | Pubchem ID : | 45926159 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.42 |
TPSA : | 21.26 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) : | -6.34 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.36 |
Log Po/w (WLOGP) : | 1.2 |
Log Po/w (MLOGP) : | 0.9 |
Log Po/w (SILICOS-IT) : | 1.38 |
Consensus Log Po/w : | 0.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.59 |
Solubility : | 4.24 mg/ml ; 0.0256 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.41 |
Solubility : | 6.46 mg/ml ; 0.039 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.58 |
Solubility : | 4.33 mg/ml ; 0.0261 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
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 |
---|---|---|
99% | With hydrogenchloride In 1,4-dioxane; dichloromethane at 25℃; for 20 h; | c) 2-[(methyloxy)methyl]piperidine hydrochlorideTo a solution of 1 , 1 -dimethylethyl 2-[(methyloxy)methyl]-1 -piperidinecarboxylate (464 mg, 2.02 mmol) in CH2CI2 (10 ml.) was added 4 M HCI in 1 ,4-dioxane (5.06 ml_, 20.23 mmol). The mixture was stirred at 25 °C for 20 h. The mixture was partitioned between water and CH2CI2. The aqueous solution was concentrated, azeotropically dried with toluene and further dried on a high-vacuum line for 5 h to afford the title compound (259.5 mg, 99percent) as a light yellow solid. LCMS (ES) m/z 130 (M+H)+; 1 H NMR (400 MHz, DMSO-de) δ ppm 1.39 - 1.52 (m, 2 H) 1.58 (br. s, 1 H) 1.67 - 1.81 (m, 3 H) 2.83 (br. s, 1 H) 3.17 (br. s, 2 H) 3.31 (s, 3 H) 3.46 - 3.53 (m, 2 H) 8.86 (br. s, 2 H). |
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