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CAS No. : | 1001346-91-3 | MDL No. : | MFCD11849929 |
Formula : | C8H8FNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AOFWIQANMFITAG-UHFFFAOYSA-N |
M.W : | 185.15 | Pubchem ID : | 52982963 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 44.26 |
TPSA : | 72.55 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.83 cm/s |
Log Po/w (iLOGP) : | 1.12 |
Log Po/w (XLOGP3) : | 0.84 |
Log Po/w (WLOGP) : | 1.54 |
Log Po/w (MLOGP) : | 0.06 |
Log Po/w (SILICOS-IT) : | 0.94 |
Consensus Log Po/w : | 0.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.73 |
Solubility : | 3.47 mg/ml ; 0.0188 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.95 |
Solubility : | 2.09 mg/ml ; 0.0113 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.82 |
Solubility : | 2.8 mg/ml ; 0.0151 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.6 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
98% | With hydrogen; acetic acid In methanol at 20℃; | 4-Amino-2-fluoro-5-methoxybenzoic acid: A solution of 2-fluoro-5-methoxy- 4-nitrobenzoic acid (10 g, 46 mmol), HOAc (50 mL) and MeOH (50 mL) was hydrogenated using a hydrogen balloon overnight. The solution was then filtered through celite and concentrated to a residue, which was triturated with ether and ethyl acetate. The solid was filtered and dried to give the product as light yellow powder (8.3 g, 98percent). 1H NMR (400 MHz, DMSO-J6) δ ppm 3.76 (s, 3 H) 5.88 (br s, 2 H) 6.36 (d, J= 16 Hz, 1 H) 7.13 (d, J= 8 Hz, 1 H) 12.32 (br s, 1 H). [M+H] calc'd for C8H8FNO3, 186; found 186. |
46% | With hydrogen In ethanol at 18 - 25℃; for 4 h; | 2-fluoro-5-methoxy-4-nitrobenzoic acid (Intermediate 12; 7.76 g, 36.1 mmol) was stirred and dissolved in ethanol (200 mL) over 5percent Pd/C (770 mg) and hydrogenated at ambient temperature for 4 hours. During this time product precipitated in the reaction. DMF (20 mL) was added to give a solution. The catalyst was filtered off and washed with EtOH and the solvent evaporated. The residue was triturated with diethyl ether to yield the title compound as a dark brown solid (3.06 g, 46percent)1H NMR (400.132 MHz, DMSO-d6) δ 3.78 (s, 3H), 5.84 (bs, 2H), 6.37 (d, 1H), 7.14 (d, 1H), 12.25 (bs, 1H). |
46% | With hydrogen In ethanol at 18 - 25℃; for 4 h; | 2-fluoro-5-methoxy-4-nitrobenzoic acid (Intermediate 28; 7.76g, 36.1mmol) was stirred and dissolved in ethanol (200 mL) over 5percent Pd/C (770mg) and hydrogenated at ambient temperature for 4 hours. During this time product precipitated in the reaction. DMF (20 mL) was added to give a solution. The catalyst was filtered off and washed with EtOH and the solvent evaporated. The residue was triturated with diethyl ether to yield the title compound as a dark brown solid (3.06 g, 46percent) 1H NMR (400.132 MHz, DMSO-d6) δ 3.78 (s, 3H), 5.84 (bs, 2H), 6.37 (d, IH), 7.14 (d, IH), 12.25 (bs, IH). |
46% | With hydrogen In ethanol at 18 - 25℃; for 4 h; | 2-fluoro-5-methoxy-4-nitrobenzoic acid (Intermediate 28; 7.76g, 36.1mmol) was stirred and dissolved in ethanol (200 mL) over 5percent Pd/C (770mg) and hydrogenated at ambient temperature for 4 hours. During this time product precipitated in the reaction. DMF (20 mL) was added to give a solution. The catalyst was filtered off and washed with EtOH and the solvent evaporated. The residue was triturated with diethyl ether to yield the title compound as a dark brown solid (3.06 g, 46percent) 1H NMR (400.132 MHz, DMSO-d6) δ 3.78 (s, 3H), 5.84 (bs, 2H), 6.37 (d, IH), 7.14 (d, IH), 12.25 (bs, IH). |
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