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CAS No. : | 956631-90-6 | MDL No. : | MFCD26399738 |
Formula : | C10H4ClF2NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NHFLCHHJWIUYNO-UHFFFAOYSA-N |
M.W : | 227.60 g/mol | Pubchem ID : | 57861250 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.06 |
TPSA : | 29.96 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) : | -5.69 cm/s |
Log Po/w (iLOGP) : | 1.94 |
Log Po/w (XLOGP3) : | 2.81 |
Log Po/w (WLOGP) : | 3.82 |
Log Po/w (MLOGP) : | 2.52 |
Log Po/w (SILICOS-IT) : | 4.03 |
Consensus Log Po/w : | 3.02 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.45 |
Solubility : | 0.081 mg/ml ; 0.000356 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.1 |
Solubility : | 0.182 mg/ml ; 0.000801 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.83 |
Solubility : | 0.00336 mg/ml ; 0.0000148 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.79 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-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 |
---|---|---|
82% | In tetrahydrofuran at 20℃; for 17.1667h; Inert atmosphere; | 16 INTERMEDIATE 16(E)-iV-[(2-Chloro-5J-difluoroquinolin-3-yl)methylene]-(i?')-2-methylpropane-2- sulfinamide To a solution of 2-chloro-5,7-difluoroquinoline-3-carboxaldehyde (7.9 g, 34.7 mmol) in dry THF (200 mL) under nitrogen was added titanium isopropoxide (20 g, 70 mmol). The mixture was stirred at r.t. for 10 minutes and treated with (i?)-(+)-2-methyl- 2-propanesulfinamide (4.3 g, 34.7 mmol). Stirring at r.t. continued for 72 h. The mixture was treated with water (60 mL), and the resulting precipitate was filtered through Kieselguhr and washed extensively with DCM. The filtrate was extracted with DCM (2 x 150 mL). The combined organic layers were dried (MgSO4) and concentrated, to afford the title compound (9.35 g, 82%) as a pale yellow solid. δH (CDCl3) 9.09 (IH, s), 9.02 (IH, s), 7.55 (IH, d, J9.6 Hz), 7.14 (IH, t, J9.6 Hz), 1.32 (9H, s). |
82% | Stage #1: 2-chloro-5,7-difluoroquinoline-3-carboxaldehyde With titanium(IV) isopropylate In tetrahydrofuran at 20℃; for 0.166667h; Stage #2: (R)-2-methylpropane-2-sulfinamide In tetrahydrofuran at 20℃; for 72h; | 12 To a solution of 2-chloro-5,7-difluoroquinoline-3-carboxaldehyde (7.9 g, 34.7 rnmol) in dry THF (200 niL) under nitrogen was added titanium(IV) isopropoxide (20 g, 70 rnmol). The mixture was stirred at r.t. for 10 minutes and treated with (i?)-(+)-2- methyl-2-propanesulfinamide (4.3 g, 34.7 rnmol). The reaction mixture was stirred at r.t. for 72 h. The mixture was treated with water (60 mL), and the resulting precipitate was filtered through Kieselguhr and washed extensively with DCM. The filtrate was extracted with DCM (2 x 150 mL). The combined organic layers were dried (MgS04) and concentrated, to afford the title compound (9.35 g, 82%) as a pale yellow solid. 6H (CDCI3) 9.09 (IH, s), 9.02 (IH, s), 7.55 (IH, d, J9.6 Hz), 7.14 (IH, t, J 9.6 Hz), 1.32 (9H, s). |
82% | Stage #1: 2-chloro-5,7-difluoroquinoline-3-carboxaldehyde With titanium(IV) isopropylate In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere; Stage #2: (R)-2-methylpropane-2-sulfinamide In tetrahydrofuran at 20℃; for 72h; Inert atmosphere; | INTERMEDIATE 9(E)-N- (2-Chloro-5J-difluoroquinolin-3-yl methylidene1-(i? -2-methylpropane-2- sulfmamideTo a solution of 2-chloro-5,7-difluoroquinoline-3-carboxaldehyde (7.9 g, 34.7 mmol) in dry THF (200 mL) under nitrogen was added titanium isopropoxide (20 g, 70 mmol). The mixture was stirred at r.t. for 10 minutes and treated with (i?)-(+)-2-methyl- 2-propanesulfinamide (4.3 g, 34.7 mmol). Stirring at r.t. was continued for 72 h. The mixture was treated with water (60 mL), and the resulting precipitate was filtered through Kieselguhr and washed extensively with DCM. The filtrate was extracted with DCM (2 x 150 mL). The combined organic layers were dried (MgS04) and concentrated, to afford the title compound (9.35g, 82%) as a pale yellow solid. δΗ (CDC13) 9.09 (IH, s), 9.02 (IH, s), 7.55 (IH, d, J 9.6 Hz), 7.14 (IH, t, J 9.6 Hz), 1.32 (9H, s). |
82% | Stage #1: 2-chloro-5,7-difluoroquinoline-3-carboxaldehyde With titanium(IV) isopropylate In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere; Stage #2: (R)-2-methylpropane-2-sulfinamide In tetrahydrofuran at 20℃; for 72h; Stage #3: Inert atmosphere; | 10 INTERMEDIATE 10(E)-N-|Y2-Chloro-5 J-difluoroquinolin-3-yl)methylidene]-(i?)-2-methylpropane-2- sulfinamideTo a solution of 2-chloro-5,7-difluoroquinoline-3-carboxaldehyde (7.9 g, 34.7 mmol) in dry THF (200 mL) under nitrogen was added titanium(IV) isopropoxide (20 g, 70 mmol). The mixture was stirred at r.t. for 10 minutes and treated with (i?)-(+)-2- methyl-2-propanesulfmamide (4.3 g, 34.7 mmol). The reaction mixture was stirred at r.t. for 72 h. The mixture was treated with water (60 mL), and the resulting precipitate was filtered through Kieselguhr and washed extensively with DCM. The filtrate was extracted with DCM (2 x 150 mL). The combined organic layers were dried (MgS04) and concentrated, to afford the title compound (9.35 g, 82%) as a pale yellow solid. 5H (CDC13) 9.09 (IH, s), 9.02 (IH, s), 7.55 (IH, d, J 9.6 Hz), 7.14 (IH, t, J 9.6 Hz), 1.32 (9H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C 1.2: 72 h / 20 °C 2.1: toluene; diethyl ether / 18.5 h / 20 °C | ||
Multi-step reaction with 2 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C / Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C / Inert atmosphere | ||
Multi-step reaction with 2 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C 1.3: Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C 1.2: 72 h / 20 °C 2.1: toluene; diethyl ether / 18.5 h / 20 °C 3.1: hydrogenchloride / water; methanol / 2 h / 20 °C 3.2: 16 h / 20 °C | ||
Multi-step reaction with 4 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C / Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C / Inert atmosphere 3.1: hydrogenchloride / water; methanol / 2 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 20 °C | ||
Multi-step reaction with 4 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C 1.3: Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C 3.1: hydrogenchloride; water / methanol / 2 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C 1.2: 72 h / 20 °C 2.1: toluene; diethyl ether / 18.5 h / 20 °C 3.1: hydrogenchloride / water; methanol / 2 h / 20 °C 3.2: 16 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 48 h / 120 °C 4.2: 1 h / 20 °C | ||
Multi-step reaction with 6 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C 1.3: Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C 3.1: hydrogenchloride; water / methanol / 2 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 20 °C 5.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 48 h / 120 °C 6.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C 1.2: 72 h / 20 °C 2.1: toluene; diethyl ether / 18.5 h / 20 °C 3.1: hydrogenchloride / water; methanol / 2 h / 20 °C 3.2: 16 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 72 h / 100 °C 4.2: 1 h / 20 °C | ||
Multi-step reaction with 6 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C / Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C / Inert atmosphere 3.1: hydrogenchloride / water; methanol / 2 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 20 °C 5.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 72 h / 100 °C 6.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C | ||
Multi-step reaction with 6 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C 1.3: Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C 3.1: hydrogenchloride; water / methanol / 2 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 20 °C 5.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 72 h / 100 °C 6.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C 1.2: 72 h / 20 °C 2.1: toluene; diethyl ether / 18.5 h / 20 °C 3.1: hydrogenchloride / water; methanol / 2 h / 20 °C 3.2: 16 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 48 h / 120 °C 4.2: 1 h / 20 °C 5.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 16 h / 120 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C 1.2: 72 h / 20 °C 2.1: toluene; diethyl ether / 18.5 h / 20 °C 3.1: hydrogenchloride / water; methanol / 2 h / 20 °C 3.2: 16 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 72 h / 100 °C 4.2: 1 h / 20 °C 5.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 16 h / 120 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C / Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C / Inert atmosphere 3.1: hydrogenchloride / water; methanol / 2 h / 20 °C | ||
Multi-step reaction with 3 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C 1.3: Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C 3.1: hydrogenchloride; water / methanol / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C / Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C / Inert atmosphere 3.1: hydrogenchloride / water; methanol / 2 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 20 °C 5.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 72 h / 100 °C | ||
Multi-step reaction with 5 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C 1.3: Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C 3.1: hydrogenchloride; water / methanol / 2 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 20 °C 5.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 72 h / 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C / Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C / Inert atmosphere 3.1: hydrogenchloride / water; methanol / 2 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 20 °C 5.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 72 h / 100 °C 6.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 7.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 18 h / 120 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C 1.3: Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C 3.1: hydrogenchloride; water / methanol / 2 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 20 °C 5.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 48 h / 120 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C 1.3: Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C 3.1: hydrogenchloride; water / methanol / 2 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 20 °C 5.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 72 h / 100 °C 6.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 7.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 16 h / 120 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: titanium(IV) isopropylate / tetrahydrofuran / 0.17 h / 20 °C / Inert atmosphere 1.2: 72 h / 20 °C 1.3: Inert atmosphere 2.1: toluene; diethyl ether / 18.5 h / 20 °C 3.1: hydrogenchloride; water / methanol / 2 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 20 °C 5.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 48 h / 120 °C 6.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 7.1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 16 h / 120 °C |
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