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CAS No. : | 1246765-28-5 | MDL No. : | MFCD16036561 |
Formula : | C8H8BNO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UWJIVYCLHMPFPZ-UHFFFAOYSA-N |
M.W : | 192.96 | Pubchem ID : | 57415809 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 53.09 |
TPSA : | 78.79 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.63 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.22 |
Log Po/w (WLOGP) : | -1.87 |
Log Po/w (MLOGP) : | -1.16 |
Log Po/w (SILICOS-IT) : | -1.11 |
Consensus Log Po/w : | -0.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.15 |
Solubility : | 13.7 mg/ml ; 0.071 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.98 |
Solubility : | 20.3 mg/ml ; 0.105 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.52 |
Solubility : | 5.77 mg/ml ; 0.0299 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.23 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
66% | With hydrogenchloride; water In acetonitrile at 20℃; for 16 h; | Step 2: 3-oxo-3,4-dihvdro-2H-benzorbiri .41oxazin-6-vlboronic acid; A mixture of 6-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)-2H-benzo[b][1 ,4]oxazin-3(4H)-one (500 mg, 1.82 mmol), polymer supported phenyl boronic acid (2200 mg, 6.4 mmol), 1 M aqueous hydrochloric acid (132 mg, 3.63 mmol) in acetonitrile (12 ml_) was stirred at room temperature 16 h. The reaction mixture was filtered and concentrated to yield the title compound as a solid (232 mg, 66percent). 1 H NMR (400 MHz, METHANOL-dΛ) δ ppm 4.79 (2 H, s), 6.94 (1 H, d, J=8.0 Hz), 7.18 (1 H, d, J=1.2 Hz), 7.27 (1 H, dd, J=8.0, 1.4 Hz). |
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