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CAS No. : | 603311-31-5 | MDL No. : | MFCD11877830 |
Formula : | C8H5BrO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JTCHQLUMIXTTFH-UHFFFAOYSA-N |
M.W : | 213.03 | Pubchem ID : | 17985866 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.94 |
TPSA : | 33.37 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.71 cm/s |
Log Po/w (iLOGP) : | 1.86 |
Log Po/w (XLOGP3) : | 2.66 |
Log Po/w (WLOGP) : | 2.9 |
Log Po/w (MLOGP) : | 1.65 |
Log Po/w (SILICOS-IT) : | 2.59 |
Consensus Log Po/w : | 2.33 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.44 |
Solubility : | 0.077 mg/ml ; 0.000361 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.01 |
Solubility : | 0.207 mg/ml ; 0.000972 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.57 |
Solubility : | 0.0572 mg/ml ; 0.000269 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.26 |
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 |
---|---|---|
With pyridinium p-toluenesulfonate; In dichloromethane; at 20.0℃; | Preparation 88; (5-hydroxybenzofur-7-yl) acetonitrile; 7-bromo-5- (tetrahydropyran-2-yloxy) benzofuran; Combine <strong>[603311-31-5]7-bromo-5-hydroxybenzofuran</strong> (5.0 g, 0.0235 mol) with pyridinium para-toluenesulfonate (0.59 g, 0.1 equivalent) and dissolve in 60 mL dichloromethane under nitrogen. Add via syringe 3,4-dihydro-2H-pyran (3.2 mL, 1.5 equivalents) and stir at 20° C overnight. Dilute with dichloromethane then extract with IN sodium hydroxide and wash with brine. Dry over sodium sulfate, filtered, and then concentrate to afford the title compound as a brown oil. 'H NMR (400 MHz, CDC13) : 8 1. 70 (m, 6H), 3.57 (m, 1H), 3.86 (m, 1H), 5. 31 (t, J = 3. 17 Hz, 1H), 6.69 (d, J = 2.20 Hz, 1H), 7.19 (m, 2H), 7.58 (d, J = 2.20 Hz, 1H). |
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