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CAS No. : | 1214344-87-2 | MDL No. : | MFCD14698002 |
Formula : | C8H5ClF2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 206.57 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.65 |
TPSA : | 26.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.71 cm/s |
Log Po/w (iLOGP) : | 2.2 |
Log Po/w (XLOGP3) : | 2.6 |
Log Po/w (WLOGP) : | 3.25 |
Log Po/w (MLOGP) : | 3.36 |
Log Po/w (SILICOS-IT) : | 3.19 |
Consensus Log Po/w : | 2.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.97 |
Solubility : | 0.222 mg/ml ; 0.00108 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.8 |
Solubility : | 0.326 mg/ml ; 0.00158 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.65 |
Solubility : | 0.0458 mg/ml ; 0.000222 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312-P330 | UN#: | N/A |
Hazard Statements: | H302-H315-H320-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 |
---|---|---|
With thionyl chloride; at 50℃; for 3h; | Step 1: A reaction mixture of 34-1 (3.5 g, 18.2 mmol) and SOCl2 (2.17 g, 18.2 mmol) in CH3OH (50 mL) was stirred at 50C for 3 hrs. The solvent was evaporated and the resulting residue was purified by column chromatography (eluent: PE/EA = 10/1) to give 34- 2 as a colorless oil. LC-MS: m/z = 207.5 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: dimethyl sulfoxide / 70 °C 2: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: dimethyl sulfoxide / 70 °C 2: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 °C / Inert atmosphere 3: triethylamine / N,N-dimethyl-formamide / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: dimethyl sulfoxide / 70 °C 2: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 °C / Inert atmosphere 3: triethylamine / N,N-dimethyl-formamide / 20 °C 4: 6 h / 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: dimethyl sulfoxide / 70 °C 2: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 °C / Inert atmosphere 3: triethylamine / N,N-dimethyl-formamide / 20 °C 4: 6 h / 100 °C 5: sodium hydride / N,N-dimethyl-formamide; mineral oil / 1 h / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: dimethyl sulfoxide / 70 °C 2: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: dimethyl sulfoxide / 70 °C 2: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 °C 3: triethylamine; methanesulfonyl chloride / N,N-dimethyl-formamide / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: dimethyl sulfoxide / 70 °C 2: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 °C 3: triethylamine; methanesulfonyl chloride / N,N-dimethyl-formamide / 20 °C 4: 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: dimethyl sulfoxide / 70 °C 2: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 °C 3: triethylamine; methanesulfonyl chloride / N,N-dimethyl-formamide / 20 °C 4: 100 °C 5: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: dimethyl sulfoxide / 70 °C 2: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 °C 3: triethylamine; methanesulfonyl chloride / N,N-dimethyl-formamide / 20 °C 4: 100 °C 5: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C / Inert atmosphere 6: boron tribromide / dichloromethane / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: dimethyl sulfoxide / 70 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 °C 3.1: triethylamine; methanesulfonyl chloride / N,N-dimethyl-formamide / 20 °C 4.1: 100 °C 5.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C / Inert atmosphere 6.1: boron tribromide / dichloromethane / 1 h / 20 °C 7.1: 9-bora-bicyclo[3.3.1]nonane / tetrahydrofuran / 0 °C 7.2: 6 h / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In dimethyl sulfoxide at 70℃; | 177.2 Step 2: A reaction mixture of 34-2 (1.1 g, 5.32 mmol) and cyclopropanamine (608 mg, 10.65 mmol) in DMSO (10 mL) was stirred at 70°C overnight. Water was added and the resulting mixture was extracted with EA (30 mL x 3). The combined organic layer was washed with water and brine, dried over Na2S04 and evaporated. The residue was purified by column chromatography (eluent: PE to PE/EA = 10/1) to give 34-3 as a colorless oil. JH NMR (300 MHz, CDCI3) Π.73 (dd, 7 = 1.9, 1.3 Hz, 1H), 7.58 (dd, 7 = 13.1, 1.9 Hz, 1H), 4.68 (s, 1H), 3.86 (s, 3H), 3.02-2.94 (m, 1H), 0.82-0.76 (m, 2H), 0.62-0.59 (m, 2H). LC-MS: m/z = 244.1 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In dimethyl sulfoxide at 70℃; | 184.1 Step 1: A mixture of 34-2 (1.5 g, 7.26 mmol), l -methoxypropan-2-amine (1.29 g, 14.5 mmol) and DMSO (10 mL) was stirred at 70°C overnight. Water was added and the resulting mixture was extracted with EA (30 mL x 3). The combined organic layers were washed with water and brine, dried over Na2SC>4 and evaporated. The residue was purified by column chromatography (eluent: PE to PE/EA = 100/1) to give 34B-1 as a colorless oil. JH NMR (301 MHz, CDC13) δ 7.75-7.74 (m, 1H), 7.54 (dd, / = 13.6, 1.9 Hz, 1H), 4.59 (s, 1H), 4.13-4.08 (m, 1H), 3.84 (s, 3H), 3.45-3.35 (m, 5H), 1.23 (d, / = 6.5 Hz, 3H). LC-MS: m/z = 276.0 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanol; diethyl ether; dichloromethane at 0 - 20℃; for 1h; Inert atmosphere; | 1.2.9 To a solution of 3-chloro-4,5-difluorobenzoic acid (CAS150444-95-4; 1 g, 5.19 mmol, 1 eq) in 1/1 mixture of DCM/MeOH (20 mL) was added (diazomethyl)trimethylsilane (2M Et20 solution, 3.24 mL, 6.49 mmol, 1.25 eq) at 0°C under N2 atmosphere. The reaction mixture was stirred at room temperature for lh, quenched with AcOH and extracted with DCM. The combined organic layers were filtered on phase separator, concentrated under vacuum to afford the title intermediate. |
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