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CAS No. : | 16152-51-5 | MDL No. : | MFCD01074614 |
Formula : | C9H13BO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IAEUFBDMVKQCLU-UHFFFAOYSA-N |
M.W : | 164.01 | Pubchem ID : | 2773480 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 50.85 |
TPSA : | 40.46 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) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.95 |
Log Po/w (WLOGP) : | 0.49 |
Log Po/w (MLOGP) : | 1.26 |
Log Po/w (SILICOS-IT) : | 0.19 |
Consensus Log Po/w : | 0.78 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.32 |
Solubility : | 0.779 mg/ml ; 0.00475 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.42 |
Solubility : | 0.617 mg/ml ; 0.00376 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.1 |
Solubility : | 1.3 mg/ml ; 0.00791 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
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 |
---|---|---|
99.8% | With tert.-butylnitrite In acetonitrile at 0 - 80℃; for 2 h; | To a stirred solution of 4-isopropyl-phenylamine (1 g, 7.4 mmol) in acetonitrile (30 mL) is added teri-butylnitrite (1.3 mL, 11.1 mmol) and bispinacolatodiboron (2.24 g, 8.8 mmol) at 0 °C. The mixture is heated at 80 °C for 2 hours. The reaction mixture is evaporated under reduced pressure and purified by silica gel column chromatography (combiflash) eluting in 4percent EtOAc/hexanes to give the title compound as a brown solid (1.2 g, 99.8percent).]HNMR (400 MHz, CDC13) δ 7.74 (d, / = 8.0 Hz, 2H), 7.24 (d, / = 8.4 Hz, 2H), 2.93-2.87 (m, 1H), 1.33 (s, 12H), 1.25 (d, / = 7.2 Hz, 6H). |
99.8% | With tert.-butylnitrite In acetonitrile at 0 - 80℃; for 2 h; | To a stirred solution of 4-isopropyl-phenylamine (1 g, 7.4 mmol) in acetonitrile (30 mL) is added tert-butylnitrite (1.3 mL, 11.1 mmol) and bispinacolatodiboron (2.24 g, 8.8 mmol) at 0° C. The mixture is heated at 80° C. for 2 hours. The reaction mixture is evaporated under reduced pressure and purified by silica gel column chromatography (combiflash) eluting in 4percent EtOAc/hexanes to give the title compound as a brown solid (1.2 g, 99.8percent). 1HNMR (400 MHz, CDCl3) δ 7.74 (d, J=8.0 Hz, 2H), 7.24 (d, J=8.4 Hz, 2H), 2.93-2.87 (m, 1H), 1.33 (s, 12H), 1.25 (d, J=7.2 Hz, 6H). |
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