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CAS No. : | 221285-25-2 | MDL No. : | MFCD12400884 |
Formula : | C7H8FNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PHBLZACTWWFAER-UHFFFAOYSA-N |
M.W : | 141.14 | Pubchem ID : | 11521092 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 36.93 |
TPSA : | 46.25 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) : | -6.53 cm/s |
Log Po/w (iLOGP) : | 1.45 |
Log Po/w (XLOGP3) : | 0.89 |
Log Po/w (WLOGP) : | 1.18 |
Log Po/w (MLOGP) : | 1.31 |
Log Po/w (SILICOS-IT) : | 1.38 |
Consensus Log Po/w : | 1.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.65 |
Solubility : | 3.13 mg/ml ; 0.0222 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.45 |
Solubility : | 5.05 mg/ml ; 0.0358 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.12 |
Solubility : | 1.07 mg/ml ; 0.00757 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
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 |
---|---|---|
30% | Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 25℃; Cooling with ice Stage #2: With Glauber's salt; water In tetrahydrofuran for 1.5 h; |
Example 19; Step 1. Preparation of (2-amino-6-fluorophenyi)rnethanol.; A solution of lithium aluminum hydride (1.0M solution in tetrahydrofυran, 18 mL, 18 mmoi) was cooled in an ice bath, and treated drop- wise with a solution of 2-amino-6-f.υorobenzoic acid (2.00 g, 12.9 mrnol) in tetrahydrofuran (30 mL). The ice bath was allowed to melt over the following 18 hours and the reaction mixture warmed to about 250C. The reaction was then quenched by the addition of sodium sulfate cieca hydrate (2 g) and saturated aqueous sodium chloride solution (6 mL). The resulting mixture was stirred for 1.5 hours, and then filtered through Celite. The filter pad was rinsed with diethyl ether (2 x 10 mL), and the filtrates were concentrated in vacuo. The resulting material was loaded onto silica gel by dissolution in tetrahydrofuran, treatment -with silica gel and removal of solvent under reduced pressure. Purification by dry column vacuum chromatography (Elυant: 100percent heptane to 2:1 ethyl acetate;heptane) provided {2-amino-B- fiuorophenyl)methanol as a light yellow solid. Yield: 549 mg, 3.89 mmol, 30percent. MS (APC.) m/z 139.8 (M-1). 1H NMR (400 MHz, CDCb) o 1.59 (br s. 1H), 4.33 (br s, 2H)14.79 (s, 2H), 6,48 (m, 2H)1 7,05 (add, J-B.2, 8.2, 6,4 Hz, 1H). |
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