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CAS No. : | 86505-94-4 | MDL No. : | MFCD01763810 |
Formula : | C8H8FNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VKJYAPKCOSGXAD-UHFFFAOYSA-N |
M.W : | 169.15 | Pubchem ID : | 2818492 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.08 |
TPSA : | 52.32 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) : | -6.1 cm/s |
Log Po/w (iLOGP) : | 1.55 |
Log Po/w (XLOGP3) : | 1.73 |
Log Po/w (WLOGP) : | 1.62 |
Log Po/w (MLOGP) : | 1.75 |
Log Po/w (SILICOS-IT) : | 1.4 |
Consensus Log Po/w : | 1.61 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.22 |
Solubility : | 1.03 mg/ml ; 0.00607 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.45 |
Solubility : | 0.607 mg/ml ; 0.00359 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.39 |
Solubility : | 0.692 mg/ml ; 0.00409 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.26 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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% | at 20℃; for 1.5 h; | Example 134 Synthesis of (+/-)-Isopropyl 5- [acetyl- (3, 5-bistrifluoromethylbenzyl) amino]-6-fluor- tetrahydrobenzo [b] azepine-1-carboxylate Step 1. Preparation of 2-Amino-6-fluor-benzoic acid methyl ester Dissolve 2-Amino-6-fluoro-benzoic acid (3.00 g, 19.3 mmol) in ethylacetate (59 mL) and ethanol (59 mL) and add (trimethylsilyl) diazomethane (19.3 mL, 38.68 mmol, 2M in hexane) at room temperature and stir the solution for 1 h 30 min. Remove the solvent under reduced pressure to afford the title compound (3.26 g, quantitative). MS (ES+): 170 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | for 24 h; Heating / reflux | A solution of 48b (28.1 g, 155 mmol) and DMAP (1.89 g, 15.5 mmol) in MeOH (500 mL) is heated at reflux for 24 h. The cooled reaction mixture is concentrated under reduced pressure and diluted with EtOAc (200 mL). The resulting solution is washed twice with phosphate buffer pH 6.0, dried (MgSO4), filtered and concentrated under reduced pressure to give compound 48c (26.1 g, 99percent yield). |
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