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CAS No. : | 851814-20-5 | MDL No. : | MFCD06386709 |
Formula : | C9H7ClO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QXSSNLARLMWPIB-UHFFFAOYSA-N |
M.W : | 214.60 | Pubchem ID : | 4961827 |
Synonyms : |
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Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.28 |
TPSA : | 55.76 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) : | -6.34 cm/s |
Log Po/w (iLOGP) : | 1.71 |
Log Po/w (XLOGP3) : | 1.79 |
Log Po/w (WLOGP) : | 1.81 |
Log Po/w (MLOGP) : | 1.23 |
Log Po/w (SILICOS-IT) : | 2.12 |
Consensus Log Po/w : | 1.73 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -2.55 |
Solubility : | 0.606 mg/ml ; 0.00282 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.58 |
Solubility : | 0.565 mg/ml ; 0.00263 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.43 |
Solubility : | 0.805 mg/ml ; 0.00375 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.33 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
21% | With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 12h; | 157 Example 157: [4-(8-Chloro-2,3-dihydro-benzo[l ,4]dioxine-6-carbonyl)-2,2-dimethyl-piperazin- 1 -yl]-[ 1 -(3-fluoro-4-methyl-phenyl)- lH-[ 1 ,2,4]triazol-3-yl]-methanone Example 157: [4-(8-Chloro-2,3-dihydro-benzo[l ,4]dioxine-6-carbonyl)-2,2-dimethyl-piperazin- 1 -yl]-[ 1 -(3-fluoro-4-methyl-phenyl)- lH-[ 1 ,2,4]triazol-3-yl]-methanone A mixture of 80 mg (0.19 mmol) (2,2-dimethyl-piperazin-l-yl)-[l-(3-fluoro-4-methyl-phenyl)- lH-[l ,2,4]triazol-3-yl)-methanone trifluoro acetate, 40 mg (0.19 mmol) 8-chloro-2,3-dihydro- benzo[l ,4]dioxine-6-carboxylic acid, 70 mg (0.22 mmol) TBTU and 100 (0.58 mmol) DIPEA in 1.5 mL DMF was stirred at RT for 12 h. The reaction mixture was purified by HPLC. yield: 20.0 mg (21 %) ESI-MS: m/z = 514 (M+H)+ Rt(HPLC) : 1.20 min (method 6) |
21% | With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 12h; | 157 Example 157 [4-(8-Chloro-2,3-dihydro-benzo[1,4]dioxine-6-carbonyl)-2,2-dimethyl-piperazin-1-yl]-[1-(3-fluoro-4-methyl-phenyl)-1H-[1,2,4]triazol-3-yl]-methanone Example 157 [4-(8-Chloro-2,3-dihydro-benzo[1,4]dioxine-6-carbonyl)-2,2-dimethyl-piperazin-1-yl]-[1-(3-fluoro-4-methyl-phenyl)-1H-[1,2,4]triazol-3-yl]-methanone A mixture of 80 mg (0.19 mmol) (2,2-dimethyl-piperazin-1-yl)-[1-(3-fluoro-4-methyl-phenyl)-1H-[1,2,4]triazol-3-yl)-methanone trifluoroacetate, 40 mg (0.19 mmol) 8-chloro-2,3-dihydro-benzo[1,4]dioxine-6-carboxylic acid, 70 mg (0.22 mmol) TBTU and 100 μL (0.58 mmol) DIPEA in 1.5 mL DMF was stirred at RT for 12 h. The reaction mixture was purified by HPLC.yield: 20.0 mg (21%)ESI-MS: m/z=514 (M+H)+ Rt(HPLC): 1.20 min (method 6) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 2h; | 164 Example 164: [4-(8-Chloro-2,3-dihydro-benzo[l ,4]dioxine-6-carbonyl)-2,2-dimethyl- piperazin- 1 -yl]-(2-phenyl-2H-tetrazol-5- l)-methanone Example 164: [4-(8-Chloro-2,3-dihydro-benzo[l ,4]dioxine-6-carbonyl)-2,2-dimethyl- piperazin- 1 -yl]-(2-phenyl-2H-tetrazol-5- l)-methanone A mixture of 60 mg (0.15 mmol) (2,2-dimethyl-piperazin-l-yl)-(2-phenyl-2H-tetrazol-5-yl)- methanone trifluoroacetate, 32 mg (0.15 mmol) 8-chloro-2,3-dihydro-benzo[l ,4]-dioxine-6- carboxylic acid, 53 mg (0.17 mmol) TBTU and 90 μΕ (0.52 mmol) DIPEA in 1.0 mL DMF was stirred at RT for 2 h. The reaction mixture was purified by HPLC. yield: 40 mg (55 %) ESI-MS: m/z = 483 (M+H)+ Rt(HPLC) : 1.24 min (method 5) |
55% | With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 2h; | 164 Example 164 [4-(8-Chloro-2,3-dihydro-benzol-[1,4]dioxine-6-carbonyl)-2,2-dimethyl-piperazin-1-yl]-(2-phenyl-2H-tetrazol-5-yl)-methanone Example 164 [4-(8-Chloro-2,3-dihydro-benzol-[1,4]dioxine-6-carbonyl)-2,2-dimethyl-piperazin-1-yl]-(2-phenyl-2H-tetrazol-5-yl)-methanone A mixture of 60 mg (0.15 mmol) (2,2-dimethyl-piperazin-1-yl)-(2-phenyl-2H-tetrazol-5-yl)-methanone trifluoroacetate, 32 mg (0.15 mmol) 8-chloro-2,3-dihydro-benzol-[1,4]-dioxine-6-carboxylic acid, 53 mg (0.17 mmol) TBTU and 90 μL (0.52 mmol) DIPEA in 1.0 mL DMF was stirred at RT for 2 h. The reaction mixture was purified by HPLC.yield: 40 mg (55%)ESI-MS: m/z=483 (M+H)+ Rt(HPLC): 1.24 min (method 5) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 2h; | 171 Example 171 : [4-(8-Chloro-2,3-dihydro-benzo[l ,4]dioxine-6-carbonyl)-2,2-dimethyl- piperazin- 1 -yl] - [2-(3 -chloro-phen l)-2H-tetrazol-5 -yl] -methanone Example 171 : [4-(8-Chloro-2,3-dihydro-benzo[l ,4]dioxine-6-carbonyl)-2,2-dimethyl- piperazin- 1 -yl] - [2-(3 -chloro-phen l)-2H-tetrazol-5 -yl] -methanone A mixture of 65 mg (0.15 mmol) [2-(3-chloro-phenyl)-2H-tetrazol-5-yl]-(2,2-dimethyl- piperazin-l-yl)-methanone trifiuoroacetate, 32 mg (0.15 mmol) 8-chloro-2,3-dihydro- benzo[l ,4]dioxine-6-carboxylic acid, 53.0 mg (0.165 mmol) TBTU and 90 (0.53 mmol) DIPEA in 1.0 mL DMF was stirred at RT for 2 h. The reaction mixture was purified by HPLC. yield: 37 mg (48 %) ESI-MS : m/z = 517 (M+H)+ Rt(HPLC): 1.30 min (method 5) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 2h; | 171 Example 171 [4-(8-Chloro-2,3-dihydro-benzo[1,4]dioxine-6-carbonyl)-2,2-dimethyl-piperazin-1-yl]-[2-(3-chloro-phenyl)-2H-tetrazol-5-yl]-methanone Example 171 [4-(8-Chloro-2,3-dihydro-benzo[1,4]dioxine-6-carbonyl)-2,2-dimethyl-piperazin-1-yl]-[2-(3-chloro-phenyl)-2H-tetrazol-5-yl]-methanone A mixture of 65 mg (0.15 mmol) [2-(3-chloro-phenyl)-2H-tetrazol-5-yl]-(2,2-dimethyl-piperazin-1-yl)-methanone trifluoroacetate, 32 mg (0.15 mmol) 8-chloro-2,3-dihydro-benzo[1,4]dioxine-6-carboxylic acid, 53.0 mg (0.165 mmol) TBTU and 90 μL (0.53 mmol) DIPEA in 1.0 mL DMF was stirred at RT for 2 h. The reaction mixture was purified by HPLC.yield: 37 mg (48%)ESI-MS: m/z=517 (M+H)+ Rt(HPLC): 1.30 min (method 5) |