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CAS No. : | 211366-30-2 | MDL No. : | MFCD00149265 |
Formula : | C10H16O10S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZLBLYGIIADHDKG-UHFFFAOYSA-N |
M.W : | 360.36 | Pubchem ID : | 53249422 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 10.0 |
Num. H-bond donors : | 6.0 |
Molar Refractivity : | 75.86 |
TPSA : | 162.42 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -10.6 cm/s |
Log Po/w (iLOGP) : | -1.03 |
Log Po/w (XLOGP3) : | -2.96 |
Log Po/w (WLOGP) : | 3.24 |
Log Po/w (MLOGP) : | -1.69 |
Log Po/w (SILICOS-IT) : | -0.37 |
Consensus Log Po/w : | -0.56 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.11 |
Log S (ESOL) : | -0.41 |
Solubility : | 139.0 mg/ml ; 0.386 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.11 |
Solubility : | 464.0 mg/ml ; 1.29 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -2.77 |
Solubility : | 0.615 mg/ml ; 0.00171 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.03 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 2585 |
Hazard Statements: | H314 | 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 |
---|---|---|
In dichloromethane; water; acetone; acetonitrile | 6 EXAMPLE 6 STR40 21.6 g (0.05 mole) of crude 1,4-bis-(4-chlorophenoxy)-1-bromo-3,3-dimethyl-butan-2-one were stirred under reflux with 14 g (0.2 mole) of imidazole in 100 ml of acetonitrile for 17 hours. The mixture was then concentrated by distilling off the solvent under reduced pressure. The residue was taken up in 400 ml of methylene chloride and the mixture was extracted by shaking three times with 800 ml of water each time, dried over sodium sulphate and concentrated. The residue was taken up in 100 ml of acetone, and 9 g (0.05 mole) of 1,5-naphthalenedisulphonic acid tetrahydrate in 50 ml of acetone were added dropwise. The precipitate formed was filtered off and suspended in 200 ml of methylene chloride. 400 ml of saturated sodium bicarbonate solution ere added, the mixture was stirred for 30 minutes and the organic phase was separated off. After distilling off the solvent, 14.1 g (67% of theory) of 1,4-bis-(4-chlorophenoxy)- 3,3-dimethyl-1-(imidazol-1-yl)-butan-2-one were obtained as an oil. | |
With sodium hydrogencarbonate In dichloromethane; water; acetone; acetonitrile | 2 EXAMPLE 2 STR140 EXAMPLE 2 STR140 21.6 g (0.05 mol) of crude 1,4-bis-(4-chlorophenoxy)-1-bromo-3,3-dimethyl-butan-2-one were stirred under reflux with 14 g (0.2 mol) of imidazole in 100 ml of acetonitrile for 17 hours. The mixture was then concentrated by distilling off the solvent under reduced pressure. The residue was taken up in 400 ml of methylene chloride and the mixture was extracted by shaking three times with 800 ml of water each time, dried over sodium sulphate and concentrated. The residue was taken up in 100 ml of acetone and 9 g (0.05 mol) of 1,5-naphthalenedisulphonic acid tetrahydrate in 50 ml of acetone were added dropwise. The precipitate formed was filtered off and suspended in 200 ml of methylene chloride. 400 ml of saturated sodium bicarbonate solution were added, the mixture was stirred for 30 minutes and the organic phase was separated off. After distilling off the solvent, 14.1 g (67% of theory) of 1,4-bis-(4-chlorophenoxy)- 3,3-dimethyl-1-(imidazol-1-yl)-butan-2-one were obtained as an oil. The corresponding 1,5-naphthalenedisulphonate salt had a melting point of 214°-217° C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydrogencarbonate In dichloromethane; water; acetone; acetonitrile | 1 (g) STR139 21.6 g (0.05 mol) of crude 1,4-bis-(4-chlorophenoxy)-1-bromo-3,3-dimethyl-butan-2-one were stirred under reflux with 14 g (0.2 mol) of 1,2,4-triazole in 100 ml of acetonitrile for 17 hours. The mixture was then concentrated by distilling off the solvent under reduced pressure. The residue was taken up in 400 ml of methylene chloride and the mixture was extracted by shaking three times with 800 ml of water each time, dried over sodium sulphate and concentrated. The residue was taken up in 100 ml of acetone, and 9 g (0.05 mol) of 1,5-naphthalenedisulphonic acid tetrahydrate in 50 ml of acetone were added dropwise. The precipitate formed was filtered off and suspended in 200 ml of methylene chloride. 400 ml of saturated sodium bicarbonate solution were added, the mixture was stirred for 30 minutes and the organic phase was separated off, dried over sodium sulphate and concentrated by distilling off the solvent. 12.3 g (58.6% of theory) of 1,4-bis-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-butan-2-one were obtained as an oil. The corresponding 1,5-naphthalenedisulphonate salt had a melting point of 206°-208° C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | In toluene mixt. of n-Bu2SnO and sulfonic acid (1:1 molar ratio) refluxed in toluene for 8 h (Dean-Stark apparatus), pptd.; filtered off, dried in air, elem. anal.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89.91% | In methanol at 20℃; | 1,2-Bis(2-benzimidazolyl)-1,2-ethanediol: (1,5-naphthalenedisulfonicacid): H2O [(H2L22+)(nds2-)]H2O (6) 1,2-Bis(2-benzimidazolyl)-1,2-ethanediol (L2) (29.4 mg, 0.1 mmol) was dissolved in 4 mL methanol. To this solution was added 1,5-naphthalenedisulfonic acid tetrahydrate (36 mg, 0.1 mmol) in 15 mL methanol. Colorless block crystals of the title compound [(H2L22+)·(nds2-)]·H2O (6) were afforded after several days by slow evaporation of the solvent (yield: 54 mg, 89.91%). mp 205-206 °C. Elemental analysis: Calc. for C26H24N4O9S2 (600.61): C, 51.95; H, 3.99; N, 9.32; S, 10.66. Found: C, 51.91; H, 3.93; N, 9.26; S, 10.54. Infrared spectrum (KBr disc, cm-1): 3666s(ν(OH)), 3467s(multiple, νas(NH)), 3372s(νs(NH)), 3158m, 3094m, 2989m, 2931m, 2877m, 1669m, 1620m, 1571m, 1511m, 1465m, 1399m, 1356m, 1295m, 1249m, 1183m, 1134m, 1075m, 997m, 936m, 878m, 834m, 796m, 752m, 701m, 653m, 620m, 603m. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonia In water | [Ag(L)2]1/2(nds)(CH3CN) Colorless crystals of 4 were prepared in a method similar to thatof 2 with the replacement of methanol/water mixed solvent byRef. CH3CN/water mixed solvent (8 mL, v/v: 1/1). The preparationprocedure had a yield of 45% based on silver. Anal. Calc. (found) forAgC25H32N15O3S: C, 41.10 (40.92), H, 4.41 (4.21); N, 28.76 (28.59)%.Selected IR peaks (cm1): 3432 (s), 3336 (s), 3127 (s, sh), 1636 (s),1554 (s), 1459 (s), 1429 (m), 1376 (m), 1281 (m), 1204 (s), 1166 (m),1038 (m), 988 (w), 815 (m), 767 (m), 745 (m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | With ammonia In water | 4.5 [Ag(L)2]1/2(nds)(MeOH)(H2O) A mixture of Ag2O (23.2 mg, 0.1 mmol), L (87.6 mg, 0.4 mmol)and H2nds.4H2O (36.1 mg, 0.1 mmol)was stirred in methanol/watermixed solvent (8 mL, v/v: 1/1), and a aqueous NH3 solution (25%,2 mL) was dropped into the mixture to give a clear solution underultrasonic treatment. The resultant solution was filtered and thenplaced in darkness to evaporate slowly at room temperature forseveral days to give colorless crystals of 2 (yield 41%, based on silver).Anal. Calc. (found) for AgC24H35NO5S: C, 38.98 (38.76), H, 4.77(4.65); N, 26.52 (26.71)%. Selected IR peaks (cm1): 3333 (s), 3112(s), 1660 (s), 1634 (s), 1650 (s), 1498 (s), 1459 (s), 1417 (s), 1339 (m),1279 (m), 1205 (s), 1160 (m), 1138 (m), 1047 (s), 982 (w), 941 (w),820 (m), 769 (m), 692 (m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | With sodium perchlorate; ammonia In water | 4.6 [Ag(L)2]1/2(nds)(MeOH)5/2(H2O) A mixture of Ag2O (23.2 mg, 0.1 mmol), L (87.6 mg, 0.4 mmol),NaClO4 (24.5 mg, 0.2 mmol) and H2nds.4H2O (36.1 mg, 0.1 mmol)was stirred in methanol/water mixed solvent (8 mL, v/v: 1/1), and aaqueous NH3 solution (25%, 2 mL) was dropped into the mixture togive a clear solution under ultrasonic treatment. The resultant solutionwas filtered and then placed in darkness to evaporate slowlyat room temperature for several days to give colorless crystals of 3(yield 45%, based on silver). Anal. Calc. (found) for AgC24H37-N14O6.5S: C, 37.65 (37.44), H, 4.87 (4.65); N, 25.61 (25.50)%. SelectedIR peaks (cm1): 3463 (s), 3413 (s), 3336 (s), 3150 (s), 1654 (s), 1550(s), 1457 (s), 1405 (s), 1363 (m), 1279 (m), 1193 (s), 1159 (s), 1029 (s),995 (m), 819 (m), 797 (m), 769 (m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | Stage #1: (R)-(5-chloro-4-(6-(2-methyl-4-pivaloylpiperazin-1-yl)nicotinamido)-2-(trifluoromethoxy)phenyl)boronic acid; (2S,4S)-2-[4-(4-bromo-phenyl)-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carboxylic acid tert-butyl ester With bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II); sodium carbonate In 2-methyltetrahydrofuran; water at 70℃; for 4.5h; Inert atmosphere; Stage #2: naphthalene-1,5-disulfonic acid tetrahydrate In methanol at 25℃; | 3 Preparation 3: (2S,4S)-tert-butyl 2-(4-(5'-chloro-4'-(6-((R)-2-methyl-4-pivaloylpiperazin-1-yl)nicotinamido)-2'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate napadisylate To a nitrogen flushed round bottom flask was added fert-butyl (2S,4S)-2-(4-(4- bromophenyl)-lH-imidazol-2-yl)-4-methylpyrrolidine- 1 -carboxylate (10 g, 24.6 mmol), (i?)-(5-chloro-4-(6-(2-methyl-4-pivaloylpiperazin-l-yl)nicotinamido)-2- (trifluoromethoxy)phenyl)boronic acid (14.69 g, 27.1 mmol), sodium bicarbonate (7.24 g, 86 mmol), bis(di-teri-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II) (0.174 g, 0.246 mmol), 2-methyltetrahydrofuran (120 mL) and water (40 mL) to give a suspension. The reaction mixture was degassed for 5 min, then heated at 70 °C for 4.5 h, and cooled to 25 °C. Brine (10 % w/vol) (120 mL) was added. The next day, the bottom aqueous layer was drained. The organic layer was evaporated and distilled in an azeotrope with methanol. Methanol (100 mL) was added and the mixture was distilled to about 60 mL. Methanol (200 mL) was added and the mixture was distilled to about 120 mL. 3-Mercaptopropyl-functionalized silica gel (7 g, 9.87 mmol) was added. The reaction mixture was stirred at 25 °C overnight, filtered and rinsed with methanol (20 mL). (0201) The filtrate was transferred to a 1L flask and a solution of 1 ,5-naphthalen- edisulfonic acid tetrahydrate (8.43 g, 23.4 mmol) in methanol (50.0 mL) was added slowly at 25 °C. Seed crystals from a previous synthesis at about a one-third scale were added after about 2 min. The mixture was stirred at 25 °C overnight, filtered, washed with methanol (20 mL), and dried overnight to provide crude intermediate (24 g). (0202) Methanol (100 mL) was added to the crude product and the mixture was stirred at 25 °C for 2 h, filtered, and dried at 25 °C for 2 d to provide the napadisylate salt of the title intermediate (22.34 g, 82 % yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
7.66 g | In isopropyl alcohol for 1h; Reflux; | Compound 002 4.84 g of Compound 001, 5.40 g of 1,5-naphthalenedisulfonic acid tetrahydrate and 50 mL of isopropyl alcohol were placed in a 100 mL flask and stirring was started. The mixture was heated and stirred under reflux for 1 hour. After cooling to 20 ° C. and further stirring for 1 hour, the precipitated crystals were separated by filtration. The obtained crystals were dried at 50 ° C. for 12 hours to obtain 7.66 g of Compound 101 as a white powder. |
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