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CAS No. : | 936250-18-9 | MDL No. : | MFCD06795674 |
Formula : | C14H18BNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DROXVQHBOYMKPQ-UHFFFAOYSA-N |
M.W : | 259.11 | Pubchem ID : | 17998911 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 73.97 |
TPSA : | 51.48 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.98 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.67 |
Log Po/w (WLOGP) : | 1.89 |
Log Po/w (MLOGP) : | 0.73 |
Log Po/w (SILICOS-IT) : | 1.75 |
Consensus Log Po/w : | 1.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.16 |
Solubility : | 0.178 mg/ml ; 0.000685 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.4 |
Solubility : | 0.102 mg/ml ; 0.000395 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.23 |
Solubility : | 0.0152 mg/ml ; 0.0000587 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.04 |
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 |
---|---|---|
95% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In tetrahydrofuran for 18 h; Inert atmosphere; Reflux | Under a N2 atmosphere, an oven dried 100 mL flask was charged with 2-(3-iodophenoxy)acetonitrile 42 (1.16 g, 4.48 mmol), bis(pinacolato)diboron 43 (4.55 g, 17.92 mmol), potassium acetate (1.76 g, 17.92 mmol) and [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II) (PdCl2(dppf)) (32.8 mg, 1 molpercent). Dry THF (50 mL) was added to the mixture, and the flask was heated at reflux for 18 h under N2 atmosphere. The solvent was then evaporated under reduced pressure, ethyl acetate (30 mL) was added and the mixture was sonicated for 10 min and filtered. The filtrate was triturated with MgSO4 and charcoal (0.5 g), and filtered through a short pad of celite. The filtrate was then concentrated under reduced pressure and the resulting residue was recrystallised from a mixture of ethyl acetate/hexane (3:2) to give the boronic ester 40 as a pink solid (1.1 g, 95percent), mp: 40-41 °C; IR (cm-1): ν 2980 (m, C-H aliphatic), 2152 (m, CN), 1128 (w, C-O). 1H NMR (CDCl3), δ: 7.43 (d, 1H, J = 7.6 Hz, phenoxy_6 H), 7.39 (s, 1H, phenoxy_2 H), 7.08 (t, 1H, J = 7.9 Hz, phenoxy_5 H), 6.96 (d, 1H, J = 8.0 Hz, phenoxy_4 H), 4.76 (s, 2H, CH2), 1.26 (s, 12H, 4xCH3). 13C NMR, δ: 157.1 (phenoxy C1), 132.6 (phenoxy C3), 131.4 (phenoxy C5), 124.7 (phenoxy C4), 114.8 (CN), 114.6 (phenoxy C2), 94.6 (phenoxy C6), 83.7 (dioxaborolan C4, C5), 53.9 (CH2), 25.2 (4xCH3) ppm. ESI-MS m/z 259 (M+). HRMS (ESI) calcd for C14H19BNO3 (MH+), 260.1458; found, 260.1462. |
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