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CAS No. : | 123853-39-4 | MDL No. : | MFCD06654363 |
Formula : | C16H15Cl2NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LHAOQTPGTBGTIG-UHFFFAOYSA-N |
M.W : | 356.20 | Pubchem ID : | 2794058 |
Synonyms : |
|
Num. heavy atoms : | 23 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 91.4 |
TPSA : | 75.63 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.22 cm/s |
Log Po/w (iLOGP) : | 2.52 |
Log Po/w (XLOGP3) : | 3.17 |
Log Po/w (WLOGP) : | 3.11 |
Log Po/w (MLOGP) : | 2.53 |
Log Po/w (SILICOS-IT) : | 3.41 |
Consensus Log Po/w : | 2.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.97 |
Solubility : | 0.0378 mg/ml ; 0.000106 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.43 |
Solubility : | 0.0133 mg/ml ; 0.0000372 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.96 |
Solubility : | 0.00391 mg/ml ; 0.000011 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.68 |
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: |
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* 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 |
---|---|---|
53% | With benzyltriethylammonium bromide; potassium hydroxide In isopropyl alcohol at 80℃; | Take 400g of intermediate II plus 2L isopropanol in three-necked flask and dissolved, and then followed by adding 30g potassium hydroxide and 10g of triethylbenzylammonium bromide, stirred and heated to reflux for 80°C 5 to 6 hours. After cooling to room temperature, filtration, the filtrate was concentrated under reduced pressure to dryness. The residue was added 2L of methylene chloride and 2L of water, stirred for 10 minutes, standing layer, the aqueous phase was added dropwise under ice-cooling dilute hydrochloric acid to adjust pH = 4.5, was stirred for one hour ice bath, suction filtered and the filter cake washed with purified water to pH = 7, after the cake was dried to give 260g, tested, HPLC purity of 96.11percent. (See Fig. 3). In reaction flask 130g butyric clevidipine important crude intermediate and 650ml of ethyl acetate wad added, the mixture was stirred and heated to 40°C , maintained for 10 minutes, filtered hot and the filter cake was dried to give a pale yellow solid 122g, that is an important intermediate clevidipine butyrate. By HPLC purity of 99.09percent (see Figure 4), yield 93percent.The total yield of the preparation of the present invention obtained by the acid clevidipine important intermediates 53percent. |
1.43 kg | Stage #1: With tetra-(n-butyl)ammonium iodide In isopropyl alcohol at 20℃; for 4 h; Industrial scale Stage #2: With hydrogenchloride In water at 20℃; for 2 h; Industrial scale |
A mixture of 2,3-dichlorobenzaldehyde (0.9 kg, 5.14 mol), methyl acetoacetate (0.6 kg, 5.14 mol) and cyanoethyl 3-aminocrotonate (0.88 kg, 5.71 mol) Mol), pyridine (22g, 0.28mol) was added to isopropanol (15 L) and reacted at 80 ° C for 10 h. Cooling the temperature, filtering to obtain solid, the obtained solid by adding isopropyl alcohol (5L) recrystallization, filtration to get compound 3-(2-cyanoethyl) 5-methyl 4-(2',3'-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (1.8kg, 4.37mol). Compound III (1.8kg, 4.37mol) Was dissolved in isopropanol (20L) 1M Bu4NI 5.24L (5.2mol) solution was added at room temperature Stir for 4 h, The solvent was evaporated and addedWater (18 L), dilute hydrochloric acid(1M) at 20 ° C adjusted PH5-6, And stirred at this temperature for 2h, a yellow precipitate formation,Filtration was solid 1. 43kg,Yield: 78.0percent (based on 2,3-dichlorobenzaldehyde). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91.32% | Stage #1: at 35 - 40℃; Reflux; Large scale Stage #2: With sodium hydroxide In isopropyl alcoholLarge scale |
The 3-amino-crotonic acid cyanogen ethyl ester 1.0 kg (6.49mol) inputs 5.5L isopropanol, inputs under stirring 2,3- two chlorine Asia phenmethyl acetyl methyl acetate 2.0 kg (7.32mol), heating to reflux reaction 6-8h, after the reaction is ended cooling to 35-45°C, inputs potassium hydroxide 550.0g (9.80mol), preserving heat and stirring 2-4h, subsequently inputs 60.0g activated carbon decolourizations 5-15min, filtering, filtrates in 30-40 °C dropwise 1mol/L hydrochloric acid solution to adjust pH value to 5-6, filtering, 40-50 °C decompression drying to obtain the intermediate-4 - (2,3-dichlorophenyl) - 1,4-dihydro -2,6-dimethyl-5-methoxy carbonyl-3-pyridine carboxylic acid 2.11 kg, yield 91.32percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
20% | With N-benzyl-N,N,N-triethylammonium chloride; sodium hydroxide In methanol at 70℃; Reflux | To about 1.03g 2.8mmol S13 compound prepared above was dissolved in 15mL of methanol was added Into approximately 260mg of 1.14mmol TEBAc a concentration of 40percent NaOH 2.5mL, at 70 ° C Under stirring at reflux, the reaction overnight, the methanol was removed by rotary evaporation, diluted with water, 2mol / L hydrochloric PH is 2-3 to the reaction system in the precipitated solid was filtered to give the product S14200mg, yield To 20percent, |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75.2% | With trifluoroacetic acid In dichloromethane at 20℃; for 2.5 h; | 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate-(tert-butyl) methylester(1) (412 mg, 1mmol) dissolved in dichloromethane (10 ml), by adding trifluoroacetic acid (1.5mmol), 20 °C stirring 2.5h, turns on lathe does solvent, cyclohexane and a small amount of ethyl acetate is added, solid precipitation, filtration, a small amount of cold ethyl acetate filter cake washing, drying, the obtained product (IV) 267 mg, yield 75.2percent (to 1 parts). |
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