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CAS No. : | 73942-87-7 | MDL No. : | MFCD02091565 |
Formula : | C12H13NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CPNZASIAJKSBBH-UHFFFAOYSA-N |
M.W : | 219.24 | Pubchem ID : | 1482373 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 64.09 |
TPSA : | 47.56 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) : | -6.78 cm/s |
Log Po/w (iLOGP) : | 2.05 |
Log Po/w (XLOGP3) : | 1.21 |
Log Po/w (WLOGP) : | 0.86 |
Log Po/w (MLOGP) : | 0.78 |
Log Po/w (SILICOS-IT) : | 1.9 |
Consensus Log Po/w : | 1.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.11 |
Solubility : | 1.71 mg/ml ; 0.00782 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.81 |
Solubility : | 3.43 mg/ml ; 0.0156 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.24 |
Solubility : | 0.126 mg/ml ; 0.000573 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.93 |
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 |
---|---|---|
77.5% | With hydrogenchloride; acetic acid In water at 25℃; for 17 h; | Example 8Charge 142.0 g of N-(2,2-dimethoxyethyl)- 2-(3,4-dimethoxyphenyl) acetamide (VIII), 710 ml of glacial acetic acid and 710 ml of cone, hydrochloric acid in a 3.0 L RB flask equipped with mechanical stirrer and thermometer pocket at 25°C. Stir for 17 hours at 25°C. Monitor the reaction by HPLC (Compound VIII should be less than 4.0percent). If HPLC complies, pour the reaction mixture on 3.0 kg of crushed ice. Stir for 30 minutes and filter the solid material. Wash with 1 L of water, suck dry and unload the material. Dry the material (IX) under vacuum at 55-60°C till the LOD comes to below 0.5percent.Weight: 51.0 g Yield: 77.5percent HPLC purity: 98.9percent |
61.4% | With hydrogenchloride; acetic acid In water at 20℃; for 8 h; | The compound N- (2,2-dimethoxyethyl) -2- (3,4-dimethoxyphenyl) acetamide (1.3 g,4.59 mmol) was dissolved in 10 mL of acetic acid,Then 10 mL of hydrochloric acid was added dropwise.After completion of the dropwise addition, the mixture was stirred at room temperature for 8 hours,After the TLC detection reaction was completed, the reaction solution was poured into ice water, and a large amount of white solid was precipitated,Dried to a white solid 12a (0.62 g, yield: 61.4percent) |
8.71 g | at 20 - 25℃; for 5 h; | 70.0 ml of methanesulfonic acid was given to the residue obtained in Example 1 and the reaction mixture was stirred at 20-25°C for 5 h. After completion of the reaction the mixture was poured into 300 ml of water. The obtained slurry was stirred for 30 min, filtered, washed until neutrality and dried. The weight of the obtained 7, 8-dimethoxy- 1 ,3 -dihydro-benzazepi n-2-one was 8.71 g (yield 77.9 percent, calculated on 3,4-dimethoxy-phenylacetic acid) (HPLC: 99.34 percent) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | Stage #1: With potassium <i>tert</i>-butylate In dimethyl sulfoxide at 25 - 30℃; for 0.5 h; Stage #2: at 15 - 20℃; for 0.5 h; |
A mixture of 7,8 -dimethoxy- 1,3 -dihydro-2H-3 -benzazepin-2-one (5 Og) and dimethylsulfoxide (350mL) was stirred for about 10mm and potassium tert-butoxide (30.7g) wasadded to it. The reaction mixture was stirred for about 30mm at about room temperature. A solution of 1-bromo-3-chloropropane (43.lg) in dimethyl sulfoxide (1 lOmL) was added to the stirred reaction mixture. The reaction mixture was cooled to about 15°C to about 20°C and stirred for about 30mm at about the same temperature. The reactionmixture was quenched into ice water and was stirred for about 3h. The solid obtained was filtered, washed with. water and dried under vacuum.Yield: 60g. (89percent); HPLC purity:> 95percent |
102 g | Stage #1: With potassium hydroxide In N,N-dimethyl-formamide at 0 - 5℃; for 0.25 h; Stage #2: at 0 - 5℃; for 3 h; |
7,8-Dimethoxy- l,3-dihydro-2H-3-benzazepine-2-one (90 g) prepared as above, was. taken in dimethylformamide (270 ml) and potassium hydroxide (45 g) was added. The resulting reaction mixture was stirred at a temperature of 0°C to 5°C for 15 minutes. Thereafter, l-bromo-3-chloro-propane (67.5 ml) was added, and maintained the reaction mixture at same temperature for 3 hours. After completion of reaction (monitored by HPLC), demineralized water (270 ml) was slowly added at a temperature of 0°C to 5°C, and reaction mixture was further stirred at a temperature of 25°C to 30°C for 1 hour. The resultant product was filtered, washed with demineralized water and dried at 50-60°C to obtain 102 g of title compound, having purity 98.5percent measured by HPLC. |
20.1 g | Stage #1: With potassium <i>tert</i>-butylate In N,N-dimethyl-formamide at 20℃; for 0.5 h; Stage #2: at 25℃; for 0.5 h; |
At room temperature, 20 g of compound (II) was taken, 200 ml of N,N-dimethylformamide was stirred well, and 12.4 g of potassium tert-butoxide was added to activate it for 30 minutes and then transferred to a container containing 17.2 g of a dilute solution of bromochloropropane.Temperature control 25±5°C, reaction for 30min, reaction is completed and transferred to 1L ice water to quench and crystallize for 5h.After filtration, the crude product was recrystallized from acetone/water (volume ratio of 1:6) to obtain 20.1 g of a white solid. |
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