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CAS No. : | 76066-27-8 | MDL No. : | MFCD10686694 |
Formula : | C6H14ClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VOANFOSYSMOKJZ-UHFFFAOYSA-N |
M.W : | 151.63 | Pubchem ID : | 21109693 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 39.71 |
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) : | -6.88 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.49 |
Log Po/w (WLOGP) : | 1.05 |
Log Po/w (MLOGP) : | 0.57 |
Log Po/w (SILICOS-IT) : | 0.78 |
Consensus Log Po/w : | 0.58 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.02 |
Solubility : | 14.4 mg/ml ; 0.0949 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.03 |
Solubility : | 14.1 mg/ml ; 0.0931 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.67 |
Solubility : | 32.3 mg/ml ; 0.213 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.18 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
68% | Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 1 h; Reflux Stage #2: With hydrogenchloride In 1,4-dioxane; tert-butyl methyl ether at 20℃; for 0.5 h; |
To an ice cooled mixture of cyclopentanone (5.50 g, 65.0 mmol) and ZnBr2 (0.20 g, 8.00 mmol) was added TMSCN (10.0 mL, 73.4 mmol) and stirred at room temperature for 12 hours. The resulting cyanohydrin solution was added dropwise to a suspension of LiAlH4 (8.34 g, 219 mmol) in THF (30.0 mL) at 0° C. and mixture was refluxed for 1 hour. The reaction mixture was cooled to room temperature, water (10.0 mL), 4 M aqueous NaOH solution (10.0 mL) followed by water (10.0 mL) was added slowly to the reaction mixture with vigorous stirring. The resultant precipitate was filtered through a pad of celite, the organic phase separated and dried over KOH. The solution was decanted, dried (Na2SO4), filtered and concentrated. The residue was dissolved in MTBE (100 mL), 4N HCl in dioxane (10.0 mL) was added and mixture was stirred at room temperature for 30 minutes. The resulting precipitate was collected by filtering through sintered funnel to provide product (6.68 g, 68percent) as a white solid. |
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