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CAS No. : | 6185-28-0 | MDL No. : | MFCD03094398 |
Formula : | C7H3F2NaO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NSAGNHHXPUCREY-UHFFFAOYSA-M |
M.W : | 180.08 | Pubchem ID : | 23698872 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 31.38 |
TPSA : | 40.13 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.27 cm/s |
Log Po/w (iLOGP) : | -12.35 |
Log Po/w (XLOGP3) : | 1.59 |
Log Po/w (WLOGP) : | 1.17 |
Log Po/w (MLOGP) : | 2.47 |
Log Po/w (SILICOS-IT) : | 2.06 |
Consensus Log Po/w : | -1.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.26 |
Solubility : | 0.985 mg/ml ; 0.00547 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.04 |
Solubility : | 1.63 mg/ml ; 0.00904 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.32 |
Solubility : | 0.87 mg/ml ; 0.00483 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.08 |
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 |
---|---|---|
100% | With sodium hydroxide In ethanol; water at 20℃; for 0.166667 h; | Sodium 2,6-difluorobenzoate; To a solution of 2,6-difluorobenzoic acid (1.0Og1 6.3mmol) in EtOH and water (5:1 , 6OmL) was added 1 N aqueous sodium hydroxide solution (6.33mL, 6.3mmol). The reaction mixture was stirred for 10 minutes at room temperature and then solvents were removed in vacuo to yield sodium 2,6-difluorobenzoate (1.22g, 6.3mmol, quantitative) as an off white solid. 1H NMR (DMSO) δ 6.89 (2H, m), 7.15 (1 H, m). |
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