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CAS No. : | 85711-13-3 | MDL No. : | MFCD04112588 |
Formula : | C8H17NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VJJORIDDPKCJTI-QMMMGPOBSA-N |
M.W : | 143.23 | Pubchem ID : | 13617488 |
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 : | 2.0 |
Molar Refractivity : | 42.33 |
TPSA : | 46.25 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) : | -6.44 cm/s |
Log Po/w (iLOGP) : | 1.75 |
Log Po/w (XLOGP3) : | 1.04 |
Log Po/w (WLOGP) : | 0.89 |
Log Po/w (MLOGP) : | 0.9 |
Log Po/w (SILICOS-IT) : | 1.08 |
Consensus Log Po/w : | 1.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.25 |
Solubility : | 8.03 mg/ml ; 0.0561 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.6 |
Solubility : | 3.58 mg/ml ; 0.025 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.81 |
Solubility : | 22.1 mg/ml ; 0.155 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.88 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
400 mg | With lithium aluminium tetrahydride In tetrahydrofuran at 20 - 80℃; for 4 h; | Step 1: To a stirred mixture of LiAlH4 (724 mg, 19.08 mmol) in anhydrous THF (20 mL) at rt was addedportionwise 2-cyclohexyl-D-glycine (1 g, 6.36 mmol). The mixture was heated at 80 °C for 4 h. The mixture was cooled to 0 °C and then water (1 mL), 1M aq NaOH (1 mL), and water (3 mL) were added sequentially. The mixture was filteredand the filtrate was partitioned between a mixture of DCM, 1M aq NaOH, and saturated aq sodium potassium tartrate.The organic layer was separated and further washed with 1M aq NaOH. The organic was separated, dried over MgSO4filtered, and concentrated under reduced pressure to afford (R)-2-amino-2-cyclohexylethanol (400 mg) which was notpurified further. LCMS (ESI) m/z 144 (M+H)+. |
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