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CAS No. : | 19641-29-3 | MDL No. : | MFCD04108605 |
Formula : | C8H5ClO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NUAVXUHBPNMQEV-UHFFFAOYSA-N |
M.W : | 168.58 | Pubchem ID : | 7174165 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.78 |
TPSA : | 26.3 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) : | -6.31 cm/s |
Log Po/w (iLOGP) : | 1.76 |
Log Po/w (XLOGP3) : | 1.43 |
Log Po/w (WLOGP) : | 1.86 |
Log Po/w (MLOGP) : | 2.13 |
Log Po/w (SILICOS-IT) : | 2.81 |
Consensus Log Po/w : | 2.0 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.19 |
Solubility : | 1.09 mg/ml ; 0.00646 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.59 |
Solubility : | 4.36 mg/ml ; 0.0259 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.19 |
Solubility : | 0.11 mg/ml ; 0.00065 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.65 |
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 |
---|---|---|
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In tetrachloromethane;Reflux; Irradiation; | General procedure: Step 1 and 2: To isobenzofuran-1(3H)-one (7.7 mmol, 1 equiv) in 100 mL oftetracarbonchloride was added N-bromosuccinimide (9.24 mmol, 1.2 equiv.),azobisisobutyronitrile (0.77 mmol, 0.1 equiv.). The resulting mixture was refluxed underirradiation with 200 W lamp for 6 h. The solvent was evaporated and water (50 mL) wasadded and the resulting mixture refluxed for 2 h. The reaction mixture was then cooled toroom temperature and kept at -10 C overnight. The precipitate was filtered and dried invacuum to give the desired product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
N.M.R. Spectrum ((CD3)2 SO) shows the following peaks: δ= 1.49 (6H. m. Gem-dimethyls) δ= 1.78 (3H. s. CH3 in the enamine ring.) δ= 3.56 (3H. s. --OCH3) δ= 4.51 (1h. s. C3 proton) δ= 4.55 (1H. s. H) δ= 5.55 (3h. m. β-lactams and α-proton). δ= 7.38 (5H. s. phenyl aromatics) δ= 7.58 (1H. s. phthalide C3 proton) δ= 7.92 (3H. m. phthalide aromatics) EQU13 This ester was dissolved in acetone (175 ml.) and water (150 ml.) added. The pH was maintained at 1.8 on the pH meter by dropwise addition of 5N hydrochloric acid. The acetone was removed in vacuo and the aqueous solution extracted with ethyl acetate (30 ml.). The aqueous solution was then salted with solid sodium chloride and the resulting oil separated, dissolved in acetone (50 ml.) and dried over anhydrous magnesium sulphate. The solution was poured into vigorously stirring dry ether (3 lit.) and the solid filtered, washed with ether and dried to give the 6-chlorophthalide ester of 6-(D(-)α-aminophenylacetamido)penicillanic acid, hydrochloride. Yield 6.4 gms, 56.5% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonium chloride; In diethyl ether; benzene; | EXAMPLE 13 4',5-Dichloro-2-hydroxymethylbenzophenone Magnesium turnings (2.5 g.) are suspended in 20 ml. of ethyl ether and 19 g. of 4-chlorobromobenzol in 35 ml. of ethyl ether is added to the mixture which is then refluxed for two hours. After cooling to room temperature, 16.8 g. of <strong>[19641-29-3]6-chlorophthalide</strong> in 100 ml. of anhydrous benzene is added and the solution is heated at 50-60 C. for about 1 hour. The reaction mixture is cooled and stirred with 50 ml. of aqueous 20% ammonium chloride. The organic phase is separated and washed with aqueous sodium bicarbonate, then with water. Evaporation yields 24 g. of crude titular product which is hydrogenated according to the procedure of the foregoing example to give the corresponding benzhydrol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-Bromosuccinimide; In tetrachloromethane; | b. 3-Bromo-6-Chloro-Phthalide 6-Chlorophthalide (7.66 gms; 0.0452 mole), N-bromosuccinimide (8.1 gms; 0.0452 mole) and azobisbutyronitrile (0.1 gm) were gently refluxed in dry carbon tetrachloride (150 ml.) for 11/2 hours. On cooling, the succinimide was filtered off and the solvent removed in vacuo to leave a yellow solid, which was used immediately. Yield 9.57 gms. 86.2% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N-methyl-acetamide; | EXAMPLE 13 Sodium hydride (1.0 mol) is suspended in about 300 ml. of dimethylformamide and phenol (1.0 mol) in about 200 ml. of dimethylformamide is added dropwise, keeping the reaction temperature around 25 C. The mixture is stirred until hydrogen evolution is completed. 6-Chlorophthalide (1.0 mol) in about 250 ml. of dimethylformamide is then added slowly. The resulting mixture is refluxed for 2 hours and allowed to stand at room temperature overnight. The reaction mixture is diluted with ice/water and extracted several times with ether. The aqueous fraction is acidified with dilute hydrochloric acid and extracted with ether. The ether is dried and concentrated to a gummy solid which is recrystallized from a minimum volume of alcohol to give 2-phenoxymethyl-5-chlorobenzoic acid, m.p. 149-155 C. A mixture of 1.0 mol. of the above prepared benzoic acid, supercel (570 g.) and xylene (about 2200 ml.) is stirred and about 300 ml. of xylene is distilled off. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With triethylamine; In acetonitrile; at 250℃; under 49403.3 Torr; for 16h;Autoclave; | General procedure: A magnetic stirring bar, 2-iodobenzyl alcohol (1a, 116.0 mg, 0.5 mmol), NEt3 (251.6 mg, 2.5 mmol), and MeCN (10 mL) were placed in a stainless steel autoclave equipped with an inserted Pyrex glass liner. The autoclave was closed, purged three times with carbon monoxide, pressurized with 65 atm of CO and then heated at 250 C by salt bath with stirring for 16 h. After the reaction, excess CO was discharged at room temperature. The solvent was removed under reduced pressure, and the residue was purified by flash chromatography on silica gel (hexane/EtOAc = 3/1) to give 2a (60.4 mg, 91%) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With diisobutylaluminium hydride; In dichloromethane; toluene; at -78℃; for 0.166667h; | General procedure: To a solution of methylbenzoic acid 2 (3.0 mmol), and Na2S2O8 (9.0 mmol) in CH3CN (15 mL) was added TBAB (6.0 mmol) at room temperature. The reaction mixture was stirred at 80 C until the alkylbenzoic acid was almost consumed, as determined by TLC. Then, the resulting mixture was diluted with water and extracted with EtOAc. The organic layer was gradually washed with aq NaHCO3 and brine and dried over MgSO4. The solvent was removed under reduced pressure. The crude residue was purified by flash column chromatography with EtOAc/hexanes as eluent to afford the desired phthalide 3. Next, to a stirred solution of the phthalide 3 (1.0 mmol) in CH2Cl2 (5 mL) was added DIBAL-H (1.1 mmol, 1.2 M in toluene) at -78 C. After stirring for 10 min, the reaction was quenched with sat. Na2SO4 (0.5 mL) and allowed to warm to room temperature. After adding more of the dry Na2SO4, the resulting mixture was stirred for 1 h and filtered through a celite plug. The organic residue was concentrated in vacuo and purified by flash column chromatography with EtOAc/hexanes as eluent to afford the desired 2-formylbenzyl alcohol 1 (including 1,3-dihydro-2-benzofuran-1-ol tautomer 4). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: To a solution of 1,3-dihydro-2-benzofuran-1-ol 1 (0.20 mmol) and catalyst I (0.010 mmol) in CH2Cl2 (2 mL) was added triphenylphosphoniumylide 5 (0.30 mmol) at room temperature. The reaction mixture was stirred at the same temperature for 120 h. Then, the resulting mixture was diluted with EtOAc/Hexane (1:1) and filtered through the plug of celite, and concentrated in vacuo. The crude residue was purified by flash column chromatography with EtOAc/hexanes as eluent to afford the desired product 6 and 7. |
Tags: 19641-29-3 synthesis path| 19641-29-3 SDS| 19641-29-3 COA| 19641-29-3 purity| 19641-29-3 application| 19641-29-3 NMR| 19641-29-3 COA| 19641-29-3 structure
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H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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