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CAS No. : | 259655-01-1 | MDL No. : | MFCD01764784 |
Formula : | C9H6F2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IYQNYCVNEQXHGU-UHFFFAOYSA-N |
M.W : | 184.14 | Pubchem ID : | 2741251 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.93 |
TPSA : | 26.3 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) : | -6.3 cm/s |
Log Po/w (iLOGP) : | 1.84 |
Log Po/w (XLOGP3) : | 1.58 |
Log Po/w (WLOGP) : | 2.77 |
Log Po/w (MLOGP) : | 1.89 |
Log Po/w (SILICOS-IT) : | 3.21 |
Consensus Log Po/w : | 2.26 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.32 |
Solubility : | 0.884 mg/ml ; 0.0048 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.74 |
Solubility : | 3.33 mg/ml ; 0.0181 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.42 |
Solubility : | 0.0708 mg/ml ; 0.000385 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.99 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312-P330 | UN#: | N/A |
Hazard Statements: | H302-H315-H320-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 |
---|---|---|
84% | To an oven dried flask under Ar containing methylmagnesium bromide (2.0 equiv., 1.4 Min toluene/THF) at 60 C. was added a solution of <strong>[259655-01-1]6,8-difluorochroman-4-one</strong> (1.0 equiv.) in THF (0.18 M). External heat was removed. The reaction mixture was stirred to rt for 2 hrs, poured into cold sat. NH4Cl and extracted with EtOAc. The organic layer was washed with brine, dried over Na2SO4 and concentrated. The crude was purified by ISCO eluting from 15% to 30% EtOAc in heptanes to yield 6,8-difluoro-4-methylchroman-4-ol in 84% yield. 1H NMR (400 MHz, <cdcl3>) delta 1.62 (s, 3H), 2.11 (t, J=5.48 Hz, 2H), 4.26-4.39 (m, 2H), 6.78 (ddd, J=10.66, 8.12, 2.74 Hz, 1H), 6.99 (dt, J=9.10, 2.49 Hz, 1H). |
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