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CAS No. : | 104-58-5 | MDL No. : | MFCD00023781 |
Formula : | C8H17NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PLRXAFVBCHEMGD-UHFFFAOYSA-N |
M.W : | 143.23 | Pubchem ID : | 66032 |
Synonyms : |
|
Num. heavy atoms : | 10 |
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 : | 46.43 |
TPSA : | 23.47 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) : | -6.62 cm/s |
Log Po/w (iLOGP) : | 2.2 |
Log Po/w (XLOGP3) : | 0.78 |
Log Po/w (WLOGP) : | 0.47 |
Log Po/w (MLOGP) : | 0.9 |
Log Po/w (SILICOS-IT) : | 1.38 |
Consensus Log Po/w : | 1.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.02 |
Solubility : | 13.6 mg/ml ; 0.0952 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.85 |
Solubility : | 20.1 mg/ml ; 0.14 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.22 |
Solubility : | 8.65 mg/ml ; 0.0604 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.19 |
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 |
---|---|---|
4.0g | With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 2 h; | Step 2: Synthesis of 3-(piperidin-1-yl)propanol To a three-neck flask was added anhydrous tetrahydrofuran (80mL), and then the environment was cooled to 0°C. To the flask was added in batch lithium aluminum hydride (3.5g, 93.4mmol), and then dropwise added a solution of methyl 3-(piperidin-1-yl)propanoate (8.0g, 46.7mmol) in tetrahydrofuran. After the completion of the dropwise addition, the mixture was warmed up to room temperature and reacted for 2 hours. After the completion of the reaction, the reaction mixture was cooled down to 0°C. To the cooled mixture were successively added purified water (10mL), an aqueous NaOH solution (15percent, 10mL) and purified water (30mL). A white solid separated out. The resulting mixture was filtered. The filtrate was concentrated to produce a yellow oil (4.0g), which was directly used in the next step. |