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CAS No. : | 605659-03-8 | MDL No. : | MFCD08461787 |
Formula : | C7H14F2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BVYNFUYPUXPMCI-UHFFFAOYSA-N |
M.W : | 164.20 | Pubchem ID : | 2758354 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.31 |
TPSA : | 29.26 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) : | -6.96 cm/s |
Log Po/w (iLOGP) : | 1.84 |
Log Po/w (XLOGP3) : | 0.48 |
Log Po/w (WLOGP) : | 1.14 |
Log Po/w (MLOGP) : | 0.9 |
Log Po/w (SILICOS-IT) : | 1.22 |
Consensus Log Po/w : | 1.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.03 |
Solubility : | 15.4 mg/ml ; 0.0937 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.66 |
Solubility : | 35.6 mg/ml ; 0.217 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.59 |
Solubility : | 4.19 mg/ml ; 0.0255 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.41 |
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 |
---|---|---|
80% | With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; | To a solution of 2-(4,4-difluoropiperidin-1-yl)acetonitrile (480 mg, 3.0 mmol) in THF(10 mL) at ambient temperature was added LAH (228 mg, 6.0 mmol). The reaction mixture wasstirred at ambient temperature overnight before quenching with H20 and aq. NaOH (15percent,1 OmL). The resultant mixture was filtered and he filtrate was concentrated to give a residue which was purified by chromatography (DCM:MeOH = 10:1) to afford 2-(4,4-difluoropiperidin-1-yl)ethanamine (400 mg, 80percent) as a yellow oil. |
61% | With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 1 h; | Synthesis of compound 78.3. To a solution of compound 78.2 (0.8g, 4.99mmol, 1 equiv) in THF (5 mL) was added L1AIH4 (1M in THF) (12mL) at 0°C. Reaction was stirred at RT for 1 hrs. Reaction mixture was poured in water (100 mL) and extracted with ethyl acetate (50mL X 3). Organic layers were combined and dried over sodium sulphate and concentrated under reduced pressure to obtain crude which was purified by column chromatography to furnish pure compound 78.3 (0.5g,61percent), MS (ES): m/z 165.2 [M+H]+. |
1.19 g | With ammonia; hydrogen In methanol at 20℃; for 16 h; Autoclave | Step 2: A so[ution of 1 .23 g (7.65 mmo[) (4,4-dif[uoropiperidin-1 -y[)acetonitri[e in30 mL 7M so[ution of ammonia in methano[ was hydrogenated in an autoc[ave (20bar hydrogen pressure) at room temperature for 16 h in the presence of 1.5 gRaney-Nicke[ cata[yst (50 percent wet). For work-up, the cata[yst was fi[trated off andthe fi[trate was concentrated under reduced pressure to give 1.19 g of the tit[e compound which was used without further purification. |
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