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CAS No. : | 157033-23-3 | MDL No. : | MFCD03424719 |
Formula : | C8H5ClF2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LQGHDMOEOHWRGX-UHFFFAOYSA-N |
M.W : | 190.57 | Pubchem ID : | 2758320 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.13 |
TPSA : | 17.07 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) : | -5.64 cm/s |
Log Po/w (iLOGP) : | 2.01 |
Log Po/w (XLOGP3) : | 2.57 |
Log Po/w (WLOGP) : | 3.11 |
Log Po/w (MLOGP) : | 2.94 |
Log Po/w (SILICOS-IT) : | 3.51 |
Consensus Log Po/w : | 2.83 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.88 |
Solubility : | 0.252 mg/ml ; 0.00132 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.58 |
Solubility : | 0.505 mg/ml ; 0.00265 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.93 |
Solubility : | 0.0225 mg/ml ; 0.000118 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.68 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P301+P312+P330-P305+P351+P338+P310 | UN#: | 1760 |
Hazard Statements: | H302-H318 | Packing Group: | Ⅲ |
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 |
---|---|---|
4.3 kg | With 2,4,6-trimethyl-pyridine In dichloromethane at -5 - 0℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 25 - 30℃; for 3.5h; | ||
With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 20℃; for 24h; | 4.1.5 General procedure for library synthesis General procedure: To the various carboxylic acids (obtained from ASDI, Inc., 0.076 mmol, 1 equiv.) was added dry DCM (0.5 mL), oxalyl chloride (0.076 mmol, 1 equiv.), and then 2 drops of DMF. The reactions were placed in the shaker and reacted overnight at ambient temperature for 24 h. A solution of the hydrochloride salt of 3 (0.048 mmol, 1 equiv.) in 1.5 mL of DMF was added, followed by DIEA (0.240 mmol, 5 equiv.). The vials were agitated in the shaker for 24 h at ambient temperature. The solvent was removed in a Genevac HT24 centrifugal evaporator, and the crude intermediates were carried forward without purification. To each of the above crude products was added 10% TEA in MeOH (2 mL). The reaction vials were then placed in the shaker at 33 °C overnight, and the solvent was evaporated. All the crude products were purified via preparative HPLC to >95% purity, and the desired products in the yields as described below. | |
With thionyl chloride In chloroform at 80℃; | 75 INTERMEDIATE 75 - PREPARATION OF (Z)-Ethyl 2-amino-2-(2-(2,5- difluorophenyl)acetoxyimino)acetate.; 2-(2,5-difluorophenyl)acetyl chloride was prepared by heating overnight a suspension of 2,5-difluorophenylacetic acid (0.865 g; 3.67 mmol) and thionyl chloride (1.34 ml 18.15 mmol) in chloroform (30 mL) at 80 0C. After evaporation of the solvent and the excess of the thionyl chloride under reduced pressure, the residue was dissolved in dried dichloromethane (10 mL). This solution was added to a suspension of (Z)-ethyl 2-amino-2- (hydroxyimino)acetate (0.500 g; 3.67 mmol) and Λ/,Λ/-diisopropylethylamine (1.03 mL; 5.87 mmol) in dry dichloromethane (20 mL) cooled at -10 0C and stirred for 10 minutes. The mixture was stirred at room temperature for 23 h and poured into a mixture of ice/water. The white precipitate is filtered off and washed with dichloromethane and dried under reduced pressure to afford 0.469 g (45%) of (Z)-ethyl 2-amino-2-(2-(2,5- difluorophenyl)acetoxyimino)acetate as a white solid. ESI/APCI (+) : 287 (M+H), 309 (M+Na). ESIAPCK-) : 285 (M-H). |
With thionyl chloride In toluene at 80℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 4.3 kg / 2,4,6-collidine / CH2Cl2 / 3 h / -5 - 0 °C 2: 2.5 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 4.3 kg / 2,4,6-collidine / CH2Cl2 / 3 h / -5 - 0 °C 2: 2.5 h / Heating 3: HCl; H2 / (S)-BINAP-RuCl2 / methanol / 60 °C / 7757.22 Torr |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 4.3 kg / 2,4,6-collidine / CH2Cl2 / 3 h / -5 - 0 °C 2: 2.5 h / Heating 3: HCl; H2 / (S)-BINAP-RuCl2 / methanol / 60 °C / 7757.22 Torr |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: 4.3 kg / 2,4,6-collidine / CH2Cl2 / 3 h / -5 - 0 °C 2.1: 2.5 h / Heating 3.1: HCl; H2 / (S)-BINAP-RuCl2 / methanol / 60 °C / 7757.22 Torr 3.2: LiOH / tetrahydrofuran / 0.5 h / 20 - 25 °C 3.3: EDC*HCl; aq.HCl / H2O / 1 h / 20 - 22 °C 4.1: 78 percent / triphenylphosphine; diisopropyl azodicarboxylate / toluene / 2 h / 20 - 30 °C 5.1: methanol / 0.17 h / 20 °C 5.2: H2 / Pd/C / methanol / 1 h / 20 °C / 2068.59 Torr |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: 4.3 kg / 2,4,6-collidine / CH2Cl2 / 3 h / -5 - 0 °C 2.1: 2.5 h / Heating 3.1: HCl; H2 / (S)-BINAP-RuCl2 / methanol / 60 °C / 7757.22 Torr 3.2: LiOH / tetrahydrofuran / 0.5 h / 20 - 25 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: 4.3 kg / 2,4,6-collidine / CH2Cl2 / 3 h / -5 - 0 °C 2.1: 2.5 h / Heating 3.1: HCl; H2 / (S)-BINAP-RuCl2 / methanol / 60 °C / 7757.22 Torr 3.2: LiOH / tetrahydrofuran / 0.5 h / 20 - 25 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: 4.3 kg / 2,4,6-collidine / CH2Cl2 / 3 h / -5 - 0 °C 2.1: 2.5 h / Heating 3.1: HCl; H2 / (S)-BINAP-RuCl2 / methanol / 60 °C / 7757.22 Torr 3.2: LiOH / tetrahydrofuran / 0.5 h / 20 - 25 °C 3.3: EDC*HCl; aq.HCl / H2O / 1 h / 20 - 22 °C 4.1: 78 percent / triphenylphosphine; diisopropyl azodicarboxylate / toluene / 2 h / 20 - 30 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: 4.3 kg / 2,4,6-collidine / CH2Cl2 / 3 h / -5 - 0 °C 2.1: 2.5 h / Heating 3.1: HCl; H2 / (S)-BINAP-RuCl2 / methanol / 60 °C / 7757.22 Torr 3.2: LiOH / tetrahydrofuran / 0.5 h / 20 - 25 °C 3.3: EDC*HCl; aq.HCl / H2O / 1 h / 20 - 22 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: 4.3 kg / 2,4,6-collidine / CH2Cl2 / 3 h / -5 - 0 °C 2.1: 2.5 h / Heating 3.1: HCl; H2 / (S)-BINAP-RuCl2 / methanol / 60 °C / 7757.22 Torr 3.2: LiOH / tetrahydrofuran / 0.5 h / 20 - 25 °C 3.3: EDC*HCl; aq.HCl / H2O / 1 h / 20 - 22 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: 4.3 kg / 2,4,6-collidine / CH2Cl2 / 3 h / -5 - 0 °C 2.1: 2.5 h / Heating 3.1: HCl; H2 / (S)-BINAP-RuCl2 / methanol / 60 °C / 7757.22 Torr 3.2: LiOH / tetrahydrofuran / 0.5 h / 20 - 25 °C 3.3: EDC*HCl; aq.HCl / H2O / 1 h / 20 - 22 °C 4.1: 78 percent / triphenylphosphine; diisopropyl azodicarboxylate / toluene / 2 h / 20 - 30 °C 5.1: methanol / 0.17 h / 20 °C 5.2: H2 / Pd/C / methanol / 1 h / 20 °C / 2068.59 Torr 6.1: triethylamine / tetrahydrofuran / 0.17 h / 20 °C 6.2: 0.46 g / LiOH*H2O / tetrahydrofuran / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
14% | With pyridine In tetrahydrofuran at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | With N-ethyl-N,N-diisopropylamine; In dichloromethane; at -10 - 20℃; for 22.5h; | INTERMEDIATE 75 - PREPARATION OF (Z)-Ethyl 2-amino-2-(2-(2,5- difluorophenyl)acetoxyimino)acetate.; 2-(2,5-difluorophenyl)acetyl chloride was prepared by heating overnight a suspension of 2,5-difluorophenylacetic acid (0.865 g; 3.67 mmol) and thionyl chloride (1.34 ml 18.15 mmol) in chloroform (30 mL) at 80 0C. After evaporation of the solvent and the excess of the thionyl chloride under reduced pressure, the residue was dissolved in dried dichloromethane (10 mL). This solution was added to a suspension of (Z)-ethyl 2-amino-2- (hydroxyimino)acetate (0.500 g; 3.67 mmol) and Lambda/,Lambda/-diisopropylethylamine (1.03 mL; 5.87 mmol) in dry dichloromethane (20 mL) cooled at -10 0C and stirred for 10 minutes. The mixture was stirred at room temperature for 23 h and poured into a mixture of ice/water. The white precipitate is filtered off and washed with dichloromethane and dried under reduced pressure to afford 0.469 g (45%) of (Z)-ethyl 2-amino-2-(2-(2,5- difluorophenyl)acetoxyimino)acetate as a white solid. ESI/APCI (+) : 287 (M+H), 309 (M+Na). ESIAPCK-) : 285 (M-H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 22.5 h / -10 - 20 °C 2.1: pyridine / 2 h / 120 °C 3.1: ethanol; sodium hydroxide / 1 h / 20 °C 3.2: pH 1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / dichloromethane / 22.5 h / -10 - 20 °C 2: pyridine / 2 h / 120 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 2,5-difluorophenyl acetyl chloride; triethyl phosphite In diethyl ether at 0℃; Inert atmosphere; Stage #2: With pyridine; hydroxylamine hydrochloride In ethanol at 20℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In diethyl ether at 0℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: diethyl ether / 0 °C / Inert atmosphere 1.2: 20 °C / Inert atmosphere 2.1: zinc / methanol / 68 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: diethyl ether / 0 °C / Inert atmosphere 1.2: 20 °C / Inert atmosphere 2.1: ammonium formate; zinc / methanol / 68 °C 2.2: 8 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
4.87 g | With aluminum (III) chloride at 0 - 20℃; for 8.5h; | Synthesis of 1-(3,4-dichlorophenyl)-2-(2,5-difluorophenyl) ethan-1-one (2a). The intermediate 1a (20mmol) was added into the benzene derivatives (24mmol) at 0 , and the mixture was stirred for 30min, and then the anhydrous AlCl3 (4.00g, 30mmol) was added. The reaction mixture was stirred at room temperature for 8h. Then, the solution mixture was poured into ice water (50mL) and then extracted by ethyl acetate (100mL×3). The organic layer was dried over Na2SO4, and evaporated. The residue was purified by column chromatography on silica gel (eluent: PET/EA=100/1,) to give compounds 2a as yellow solid 4.87g, yield: 80.9%. Mp: 186.3-188.5. 1H NMR (500MHz, DMSO-d6): δ 8.27 (s, 1H), 8.01 (d, J=8.4Hz, 1H), 7.86 (d, J=8.4Hz, 1H), 7.28-7.15 (m, 3H), 4.55 (s, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: aluminum (III) chloride / 8.5 h / 0 - 20 °C 2: bromine / diethyl ether / 2 h / 20 °C / Inert atmosphere 3: aluminum oxide; potassium hydroxide / 1,4-dioxane / 8 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: aluminum (III) chloride / 8.5 h / 0 - 20 °C 2: bromine / diethyl ether / 2 h / 20 °C / Inert atmosphere |
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