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CAS No. : | 27550-59-0 | MDL No. : | MFCD00997252 |
Formula : | C8H4O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PXHIYFMTRHEUHZ-UHFFFAOYSA-N |
M.W : | 164.12 | Pubchem ID : | 639747 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.21 |
TPSA : | 63.6 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) : | -6.42 cm/s |
Log Po/w (iLOGP) : | 0.74 |
Log Po/w (XLOGP3) : | 1.24 |
Log Po/w (WLOGP) : | 0.7 |
Log Po/w (MLOGP) : | 1.07 |
Log Po/w (SILICOS-IT) : | 1.35 |
Consensus Log Po/w : | 1.02 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.01 |
Solubility : | 1.61 mg/ml ; 0.0098 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.17 |
Solubility : | 1.1 mg/ml ; 0.00671 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.88 |
Solubility : | 2.15 mg/ml ; 0.0131 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.66 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
97% | at 210℃; Green chemistry | (3) 12.3 g (67.5 mmol) of 4-hydroxyphthalic acid was placed in a sublimation tube and sublimed at 210 ° C to give 10.8 g of 4-hydroxyphthalic anhydride as a pale yellow solid in 97percent yield. |
74.9% | at 220℃; | 4-Hydroxyphthalic acid (1 g, 5.49 mmol) was sublimated at 220° C. under vacuum (about 10 mbar). The obtained white solid 5-hydroxyisobenzofuran-1,3-dione (675 mg, 4.11 mmol, 74.9percent yield, MS/ESI+ 164.9 [MH]+) was collected, stored under vacuum and used as such in the next step. |
74.9% | at 220℃; | Example 45 (S)-3,5-Dichloro-4-(2-(3-(cyclopropylmethoxy)-4-(difluoromethoxy) phenyl)-2-(2-(1 ,3-dioxo-5-(pyridin-3-ylmethoxy)isoindolin-2-yl)acetoxy)ethyl) pyridine 1 -oxide 2,2,2-trifluoroacetic acid salt (Compound 248) Scheme 45 Step 1 : Preparation of 5-hydroxyisobenzofuran-1 ,3-dione (244): 4-Hydroxyphthalic acid (1 g, 5.49 mmol) was sublimated at 220°C under vacuum (about 10 mbar). The obtained white solid 5-hydroxyisobenzofuran-1 ,3- dione (675 mg, 4.1 1 mmol, 74.9percent yield, MS/ESI+ 164.9 [MH] +) was collected, stored under vacuum and used as such in the next step. |
74% | at 200℃; for 1 h; | 2nd Stage: 4-hydroxyphthalic anhydride 4-hydroxyphthalic acid (23.80 g, 0.131 mol) was heated for 1 h in an oil bath preheated to 200° C. After cooling the brownish solid was recrystallized from ethyl acetate/n-hexane (1:1). 15.82 g (96.4 mmol; 74percent yield) of a white solid was obtained. 1H-NMR (DMSO-d6, 400 MHz): δ=7.25 (d, 1H; J=2.0 Hz), 7.28 (dd, 1H; J=2.0 Hz, 8.5 Hz), 7.89 (d, 2H, J=8.0 Hz), 11.44 (br s, 1H). 13C-NMR (DMSO-d6, 100 MHz): δ=111.0, 120.7, 123.0, 127.6, 133.9, 162.7, 163.2, 164.8. |
74% | at 200℃; for 1 h; | 2nd Stage: 4-hydroxyphthalic anhydride 4-hydroxyphthalic acid (23.80 g, 0.131 mol) was heated for 1 h in an oil bath preheated to 200° C. After cooling the brownish solid was recrystallized from ethyl acetate/n-hexane (1:1). 15.82 g (96.4 mmol; 74percent yield) of a white solid was obtained. 1H-NMR (DMSO-d6, 400 MHz): δ=7.25 (d, 1H; J=2.0 Hz), 7.28 (dd, 1H; J=2.0 Hz, 8.5 Hz), 7.89 (d, 2H, J=8.0 Hz), 11.44 (br s, 1H). 13C-NMR (DMSO-d6, 100 MHz): δ=111.0, 120.7, 123.0, 127.6, 133.9, 162.7, 163.2, 164.8. |
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