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CAS No. : | 74733-25-8 | MDL No. : | MFCD16036860 |
Formula : | C9H7FO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GJYBURAJRAHKAW-UHFFFAOYSA-N |
M.W : | 182.15 | Pubchem ID : | 18766342 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.07 |
TPSA : | 43.37 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) : | -6.46 cm/s |
Log Po/w (iLOGP) : | 1.81 |
Log Po/w (XLOGP3) : | 1.34 |
Log Po/w (WLOGP) : | 1.85 |
Log Po/w (MLOGP) : | 1.71 |
Log Po/w (SILICOS-IT) : | 2.29 |
Consensus Log Po/w : | 1.8 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.96 |
Solubility : | 2.01 mg/ml ; 0.011 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.85 |
Solubility : | 2.56 mg/ml ; 0.014 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.7 |
Solubility : | 0.363 mg/ml ; 0.00199 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
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 |
---|---|---|
85% | Stage #1: With sodium hydride In N,N-dimethyl-formamide for 0.5 h; Stage #2: at 20℃; for 15 h; |
To a solution of compound 14C (0.25 g, 1.49 mmol) in DMF (4.5 mL) was added sodium hydride (60 percent in oil, 0.069 g, 1.73 mmol). The reaction was placed under N2, stirred <n="146"/>for 30 minutes, then iodomethane (0.11 mL, 1.74 mmol) was added and reaction was stirred at room temperature for about 15 hours. The reaction mixture was then poured onto IN HCl and extracted with EtOAc several times. The organics were washed with brine, dried over MgSO4, filtered and concentrated in vacuo to provide compound 14D as a wet residue which solidified upon standing (0.23 g, 85percent). |
65.9% | Stage #1: With sodium hydride In N,N-dimethyl-formamide for 0.5 h; Stage #2: for 5 h; |
To a solution of 3-fluoro-4-formylbenzoic acid (.350 g, 2.08 mmol) inDMF was added NaH (0.0916 g, 2.29 mmol). The mixture stirred for 30 minutes and iodomethane (0.325 g, 2.29 mmol) was added. This mixture stirred 5 hours. The mixture was poured into IN HCl and extracted with ethyl acetate. The organic layer was washed with sodium bicarbonate and brine. The organics were dried over MgSC^ and concentrated in vacuo. The crude material was purified by chromatography using Ethyl Acetate/Hexanes to give methyl 3-fluoro 4-formyl benzoate (0.25 g, 65.9percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | With dimethyl sulfoxide In hexane; dichloromethane; water; ethyl acetate | (1) Methyl 3-fluoro-4-bromomethylbenzoate (80 mg, 0.32 mmol), described in J. Med. Chem., 35(5) 877 (1992), was dissolved in a mixture of anhydrous dimethyl sulfoxide (4.5 ml) and anhydrous dichloromethane (3 ml). To the solution cooled to 0° C. was added dropwise with stirring triethylamine N-oxide dihydrate (180 mg, 1.62 mmol) and the mixture was stirred at room temperature for 2 hours. Water was added to the reaction mixture and this mixture was partitioned between a mixture of ethyl acetate and hexane (1:1) and water. The organic layer was washed with saturated aqueous sodium chloride solution, dried over anhydrous magnesium sulfate and then concentrated under reduced pressure. The residue was chromatographed on a silica gel column using ethyl acetate-hexane (1:10) as the eluant to give methyl 3-fluoro-4-formylbenzoate (29 mg, yield 48percent) as a white solid. NMR spectrum (400 MHz, CDCl3) δ ppm: 3.97 (3H, s), 7.85 (1H, d, J=11 Hz), 7.9-8.0 (2H, m), 10.43 (1H, s). Mass spectrum m/z (EI): 182 (M+, 100percent). |
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