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CAS No. : | 900175-09-9 | MDL No. : | MFCD10697417 |
Formula : | C7H7BF2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MIRDEWLPPDFBPE-UHFFFAOYSA-N |
M.W : | 171.94 | Pubchem ID : | 55262360 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 41.15 |
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) : | -6.36 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.39 |
Log Po/w (WLOGP) : | 0.79 |
Log Po/w (MLOGP) : | 1.48 |
Log Po/w (SILICOS-IT) : | 0.56 |
Consensus Log Po/w : | 0.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.09 |
Solubility : | 1.41 mg/ml ; 0.00821 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.84 |
Solubility : | 2.47 mg/ml ; 0.0143 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.23 |
Solubility : | 1.01 mg/ml ; 0.0059 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.03 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 | UN#: | |
Hazard Statements: | H315-H319 | Packing Group: | |
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 |
---|---|---|
41% | In N,N-dimethyl-formamide; acetonitrile at 85℃; for 0.5h; Microwave irradiation; | 94.C [00337] A mixture of 94C (62 mg, 0.36 mmol), IB (108 nig, 0.3 mmol) and glyoxylic acid monohydrate (33 mg, 0.36 rnmol) in acetonitrile (0.7 mL) and DMF (0.07 mL) was heated at 85°C for 30 rnin in a Microwave Reactor. The crude product EPO was purified by flash column chromatography (CH2CI2 : MeOH= 100 : 15) to give 66 mg (41% yield) of 94C as a solid. 1H NMR (400 MHz, Methanol-d4) δ ppm 1.27 (s,18 H) 2.20 (s, 3 H) 5.50 (s, 1 H) 6.71 (d, J=2.20 Hz, 1 H) 6.98 (t, J=9.67 Hz, 1 H) 7.28 (dd, J=9.23, 2.20 Hz, 1 H) 7.41 (t, J=8.35 Hz, 1 H) 7.47 (d, J=SJl Hz, 1 H) 7.65 (d, J=8.79 Hz5 1 H) 7.97 (s, 1 H) 8.05 (d, J=5.71 Hz, 1 H). LC-MS: 544 (M + H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride In tetrahydrofuran; hexane | 94.B [00336] To 94A (2.8g, 1 lmmol) in THF (50 mL) was added n-BuU (1.6M in hexane, 8.9 mL) at -78°C. After 10 rnin stirring, trimethyl borate (2.5 mL) was introduced. The mixture was stirred from -78°C to rt overnight. The reaction was quenched by IN HCl and extracted with EtOAc. The organic layer was separated and washed with saturated Na2S2O3, brine and dried over MgSO^ Evaporation of solvent gave product 94B (1.66g, 88% yield) as a white solid. 1H NMR (400 MHz, CDCl3) δ ppm 2.22 (s, 3 H) 6.82 (t, J=9.23 Hz, 1 H) 7.26 (t, J=7.69 Hz, 1 H). |