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CAS No. : | 936694-19-8 | MDL No. : | MFCD16294502 |
Formula : | C22H35BN2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AAEYFMAHSYKHGD-UHFFFAOYSA-N |
M.W : | 402.34 | Pubchem ID : | 53216820 |
Synonyms : |
|
Num. heavy atoms : | 29 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.68 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 124.37 |
TPSA : | 51.24 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.34 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.4 |
Log Po/w (WLOGP) : | 2.12 |
Log Po/w (MLOGP) : | 1.92 |
Log Po/w (SILICOS-IT) : | 2.12 |
Consensus Log Po/w : | 1.91 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.23 |
Solubility : | 0.0235 mg/ml ; 0.0000584 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.16 |
Solubility : | 0.0281 mg/ml ; 0.0000699 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.0 |
Solubility : | 0.004 mg/ml ; 0.00000995 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.73 |
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 |
---|---|---|
82% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In dimethyl sulfoxide at 90℃; for 16 h; Inert atmosphere | Step-II: tert-butyl 4-[[4-(4, 4, 5, 5-tetramethyl-l, 3, 2-dioxaborolan-2-yl) phenyl] methyl] piperazine-l-carboxylate (V-1) A mixture of V-l -I (7.5 g, 21.1 mmol), bispinacolato diboron (8 g, 31 .7 mmol) and KOAc (4.1 g, 42.2 mmol) in DMSO (50 mL) was purged using Argon for 30 min and PdC idppf) (0.77 g, 1 .06 mmol) was added. The resulting reaction mixture was heated at 90 °C for 16 h. After completion of reaction (monitored by TLC), water ( 100 mL) was added to the reaction mixture and the product was extracted with EtOAc (50 mL x 3). The combined organic layers were washed with water (100 mL); brine ( 100 mL), dried over anhydrous Na2S04, filtered and concentrated under reduced pressure. The crude product was purified by silica gel column chromatography (2-20percent MeOH in CH2C12) to afford title compound V-1 (7 g, 82percent). LCMS: m/z 403.3 (M+l) +. |
7 g | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In dimethyl sulfoxide at 90℃; for 16 h; Inert atmosphere | Step-II: tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate (V-1) A mixture of V-1-I (7.5 g, 21.1 mmol), bispinacolato diboron (8 g, 31.7 mmol) and KOAc (4.1 g, 42.2 mmol) in DMSO (50 mL) was purged using Argon for 30 min and PdCl2(dppf) (0.77 g, 1.06 mmol) was added. The resulting reaction mixture was heated at 90° C. for 16 h. After completion of reaction (monitored by TLC), water (100 mL) was added to the reaction mixture and extraction was carried out using EtOAc (50 mL*3). The combined organic layers were washed with water (100 mL); brine (100 mL), dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure. The crude product was purified by silica gel column chromatography (2-20percent MeOH in CH2Cl2) to afford title compound V-1 (7 g, 82percent). LCMS: m/z 403.3 (M+1)+. |
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