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CAS No. : | 1242156-59-7 | MDL No. : | MFCD23099569 |
Formula : | C12H13FN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UQLKXNSVRRFDGE-UHFFFAOYSA-N |
M.W : | 220.24 | Pubchem ID : | 59473765 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 61.59 |
TPSA : | 45.75 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.88 cm/s |
Log Po/w (iLOGP) : | 1.94 |
Log Po/w (XLOGP3) : | 2.48 |
Log Po/w (WLOGP) : | 2.78 |
Log Po/w (MLOGP) : | 2.86 |
Log Po/w (SILICOS-IT) : | 3.62 |
Consensus Log Po/w : | 2.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.16 |
Solubility : | 0.151 mg/ml ; 0.000685 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.09 |
Solubility : | 0.181 mg/ml ; 0.000821 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.73 |
Solubility : | 0.00408 mg/ml ; 0.0000185 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.18 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | 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 |
---|---|---|
86% | With hydrazine hydrate; acetic acid In ethanol at 80℃; for 6 h; | 4-tert-Butyl-2-dimethoxymethyl-6-fluoro-benzoic acid (220.3 g, 0.815 moles) was dissolved in ethanol (2 vol, 440 mL) and acetic acid (0.5 vol, 110 mL). Hydrazine hydrate (1.5 eq, 61 mL) was added and the solution stirred at 80° C. for 6 hours. The mixture was cooled to rt overnight, then in an ice bath and then filtered and washed with cold ethanol. The fine white crystals were dried at 100° C. in a vacuum oven with N2 sweep, to provide 154.7 g (86percent) of 6-tert-butyl-8-fluoro-2H-phthalazin-1-one. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
37.6% | With hydrazine hydrate In acetic acid at 50℃; for 1.5 h; Inert atmosphere | Example 101h 6-tert-Butyl-8-fluorophthalazin-1(2H)-one 101h To a solution of 101g (40 g, 168 mmol) in glacial acetic acid (360 mL) was added hydrazine monohydrate (240 mL) at 0-10° C. under N2 protection. The resulting slurry was stirred under nitrogen at 50° C. for 1.5 hours. The reaction mixture was poured into 300 mL of water with continuous stirring. The aqueous phase was extracted with DCM (2*500 mL), and the combined organic phase was dried over Na2SO4, filtered and concentrated to give a residue, which was purified by re-crystallization in DMC and Et2O to provide 101h (17 g, 37.6percent over 2 steps) as an off-white solid. 1HNMR (300 MHz, CDCl3) δ 8.11 (d, J=2.7 Hz, 1H), 7.46 (m, 2H), 1.39 (s, 9H). LCMS (ESI) m/z 221 (M+H)+. |
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