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CAS No. : | 74598-04-2 | MDL No. : | MFCD19053224 |
Formula : | C8H9ClO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 204.67 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.38 |
TPSA : | 54.54 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.08 cm/s |
Log Po/w (iLOGP) : | 2.69 |
Log Po/w (XLOGP3) : | 3.48 |
Log Po/w (WLOGP) : | 2.89 |
Log Po/w (MLOGP) : | 2.17 |
Log Po/w (SILICOS-IT) : | 3.79 |
Consensus Log Po/w : | 3.0 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.41 |
Solubility : | 0.0793 mg/ml ; 0.000388 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.31 |
Solubility : | 0.0101 mg/ml ; 0.0000492 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.16 |
Solubility : | 0.143 mg/ml ; 0.000697 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.62 |
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-H312-H315-H319-H332-H335 | Packing Group: | |
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 |
---|---|---|
Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With bromine In tetrachloromethane for 5h; Heating; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: SOCl2 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 79 percent / NaHS, DMSO / acetone / 2 h / Heating 5: 74 percent / dimethylsulfoxide / 0.08 h / 170 °C / other 2,3-disubstituted thiophens; various conditions 6: 90 percent / H2SO4 / H2O / 1 h / 100 °C | ||
Multi-step reaction with 7 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: Na2S / ethanol / 1 h 4: acetone / 2 h / Ambient temperature 5: 68 percent / NH2OH*HCl, NaOAc / ethanol / 1 h / 0 °C 6: 66 percent / bis-(2-hydroxy-ethyl) ether / 0.5 h / 200 °C 7: 90 percent / H2SO4 / H2O / 1 h / 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 93 percent / acetic anhydride / 4 h / Heating 5: NaHS, DMSO / acetone / 2 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 93 percent / acetic anhydride / 4 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 79 percent / NaHS, DMSO / acetone / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 93 percent / acetic anhydride / 4 h / Heating 5: 84 percent / H2O2, NaOH / ethanol; H2O / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 93 percent / acetic anhydride / 4 h / Heating 5: 84 percent / H2O2, NaOH / ethanol; H2O / 2 h / Heating 6: 93 percent / NaHS, DMSO / acetone / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: Na2S / ethanol / 1 h 4: acetone / 2 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: Na2S / ethanol / 1 h 4: acetone / 2 h / Ambient temperature 5: 68 percent / NH2OH*HCl, NaOAc / ethanol / 1 h / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 93 percent / acetic anhydride / 4 h / Heating 5: NaHS, DMSO / acetone / 2 h / Ambient temperature 6: 77 percent / iodine / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 93 percent / acetic anhydride / 4 h / Heating 5: 84 percent / H2O2, NaOH / ethanol; H2O / 2 h / Heating 6: 93 percent / NaHS, DMSO / acetone / Ambient temperature 7: 89 percent / iodine, KI, NaOH / H2O |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: Na2S / ethanol / 1 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 79 percent / NaHS, DMSO / acetone / 2 h / Heating 5: 74 percent / dimethylsulfoxide / 0.08 h / 170 °C / other 2,3-disubstituted thiophens; various conditions 6: 90 percent / H2SO4 / H2O / 1 h / 100 °C 7: 85 percent / copper bronze / quinoline / 190 - 200 °C | ||
Multi-step reaction with 8 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: Na2S / ethanol / 1 h 4: acetone / 2 h / Ambient temperature 5: 68 percent / NH2OH*HCl, NaOAc / ethanol / 1 h / 0 °C 6: 66 percent / bis-(2-hydroxy-ethyl) ether / 0.5 h / 200 °C 7: 90 percent / H2SO4 / H2O / 1 h / 100 °C 8: 85 percent / copper bronze / quinoline / 190 - 200 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide; sulfuryl dichloride; In tetrahydrofuran; ethanol; acetonitrile; | Reference Example 145 5-Chloro-4-methyl-2-thiophenecarboxylic Acid 4-Methyl-2-thiophenecarboxylic acid ethyl ester (3.4 g) synthesised in accordance with the method of Reference Example 140 was dissolved in acetonitrile (30 ml), and sulfuryl chloride (2.4 ml) in acetonitrile (20 ml) was added dropwise. The mixture was stirred at room-temperature for 30 minutes, and 10% aqueous sodium thiosulfate (100 ml) was added. The mixture was stirred at room temperature for 2 hours and extracted with diethyl ether. The extract was washed with saturated aqueous sodium chloride, dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The residue was purified by silica gel column chromatography, and the desired fractions were concentrated under reduced pressure to give 5-chloro-<strong>[14282-78-1]4-methyl-2-thiophenecarboxylic acid</strong> ethyl ester (4.09 g). 5-Chloro-<strong>[14282-78-1]4-methyl-2-thiophenecarboxylic acid</strong> ethyl ester (4.09 g) was dissolved in a mixture of ethanol (20 ml) and tetrahydrofuran (20 ml), and 1N aqueous sodium hydroxide (40 ml) was added. The mixture was stirred at 60 C for 2 hours and washed with diethyl ether. The aqueous layer was acidified with 1N hydrochloric acid and extracted with ethyl acetate. The extract was dried over anhydrous magnesium sulfate and concentrated under reduced pressure to give 5-chloro-<strong>[14282-78-1]4-methyl-2-thiophenecarboxylic acid</strong> (2.37 g) as crystals. mp 144-145 C. |
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