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CAS No. : | 29040-52-6 | MDL No. : | MFCD15144094 |
Formula : | C10H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DDZKXTFBNJQQGP-UHFFFAOYSA-N |
M.W : | 162.19 | Pubchem ID : | 590287 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.67 |
TPSA : | 22.37 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) : | -5.4 cm/s |
Log Po/w (iLOGP) : | 2.39 |
Log Po/w (XLOGP3) : | 2.66 |
Log Po/w (WLOGP) : | 2.75 |
Log Po/w (MLOGP) : | 1.53 |
Log Po/w (SILICOS-IT) : | 2.84 |
Consensus Log Po/w : | 2.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.01 |
Solubility : | 0.158 mg/ml ; 0.000976 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.78 |
Solubility : | 0.268 mg/ml ; 0.00165 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.79 |
Solubility : | 0.0262 mg/ml ; 0.000162 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.22 |
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 |
---|---|---|
69%Chromat. | With 1,10-Phenanthroline; copper dichloride; In dimethyl sulfoxide; at 110 - 150℃; for 25.0h;Molecular sieve; | General procedure: TAB29-32 were prepared via copper-catalyzed decarboxylative intramolecularCeO formation.22 In brief, a 25 mL flask was charged withcoumarins (1 mmol), cupric chloride (0.15 mmol), phenathroline(0.15 mmol), DMSO (10 mL) and 4 A molecular sieve (300 mg). Thereaction mixture was stirred and primarily heated to 110 C for 1 h. Thetemperature was then raised to 150 C and maintained for 24 h. Keepthe mixture exposing to air during all reaction time. After cooling toroom temperature, hydrochloric acid (2 mol/L, 10 mL) and water(20 mL) were poured to terminate the reaction, which, simultaneously,brought about the generation of brown solid and bubble. The suspensionwas then extracted with chloroform (3×20 mL). The combinedorganic layer was washed in turn with water (20 mL) and brine (20 mL),dried over anhydrous magnesium sulfate, filtered and concentratedunder reduced pressure. The solid residue obtained was purified bysilica gel column chromatography. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With glacial acetic acid In lithium hydroxide monohydrate at 90℃; for 0.5h; | 6 Example 6: Synthesis of Compound (Id) Weigh IIa (0.2 mmol) and n-butylamine hydrochloride (0.8 mmol) into a dry reaction tube, add 1 mL of acetic acid, add paraformaldehyde (1.6 mmol), and react at 90°C for 30 minutes,The reaction was completely converted by TLC.A saturated aqueous solution of sodium bicarbonate was added for neutralization, extracted with ethyl acetate three times, the organic phases were combined, washed once with saturated brine, and the organic phase was dried over anhydrous sodium sulfate. After adding silica gel and stirring the sample, the product was separated by column chromatography (eluent: petroleum ether:ethyl acetate=10:1) to obtain 37 mg of the product with a yield of 72%.The reaction formula is as follows: |
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