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CAS No. : | 1185088-10-1 | MDL No. : | MFCD07368304 |
Formula : | C8H18ClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DIFYKXCYHJPLLJ-UHFFFAOYSA-N |
M.W : | 179.69 | Pubchem ID : | 46735742 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 53.22 |
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) : | -6.17 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.72 |
Log Po/w (WLOGP) : | 1.59 |
Log Po/w (MLOGP) : | 1.22 |
Log Po/w (SILICOS-IT) : | 1.69 |
Consensus Log Po/w : | 1.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.84 |
Solubility : | 2.6 mg/ml ; 0.0145 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.78 |
Solubility : | 2.96 mg/ml ; 0.0165 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.0 |
Solubility : | 1.79 mg/ml ; 0.00995 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.06 |
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 |
---|---|---|
10% | With hydrogenchloride; hydrogen In ethanol for 15 h; Parr shaker | Preparation 15 Preparation of 2-(2-methoxyethyl)piperidine hydrochloride salt.To a solution of 2-(2-methoxyethyl)pyridine (25 g, 182 mmol) in absolute ethanol (120 mL) was carefully added concentrated hydrochloric acid (5 mL) followed by platinum oxide (1.1 g, 4.8 mmol). The mixture was shaken for 15 h in a Parr shaker pressurized with hydrogen gas to 50 psig. The reaction solution was filtered through Celite.(TM)., and the filtrate was concentrated under reduced pressure. The residue was dissolved in water and extracted sequentially with dichloromethane and ethyl acetate. The extracts were combined and concentrated under reduced pressure to give unreacted starting material. The aqueous solution was concentrated under reduced pressure to afford the hydrochloride salt product as a white solid (3.14g, 10percent). The product was used in a subsequent reaction without further purification. 1H NMR (400 MHz, D2O): δ 1.25-1.55 (m, 3H), 1.65-1.90 (m, 5H), 2.75-2.83 (m, 1 H), 3.05-3.15 (m, 1 H), 3.14- 3.23 (m, 4H), 3.41-3.50 (m, 2H). |
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