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CAS No. : | 3581-89-3 | MDL No. : | MFCD00005335 |
Formula : | C4H5NS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RLYUNPNLXMSXAX-UHFFFAOYSA-N |
M.W : | 99.15 | Pubchem ID : | 137980 |
Synonyms : |
|
Num. heavy atoms : | 6 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 27.08 |
TPSA : | 41.13 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) : | -5.95 cm/s |
Log Po/w (iLOGP) : | 1.54 |
Log Po/w (XLOGP3) : | 1.35 |
Log Po/w (WLOGP) : | 1.45 |
Log Po/w (MLOGP) : | 0.05 |
Log Po/w (SILICOS-IT) : | 2.68 |
Consensus Log Po/w : | 1.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.92 |
Solubility : | 1.19 mg/ml ; 0.012 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.82 |
Solubility : | 1.52 mg/ml ; 0.0153 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.6 |
Solubility : | 2.49 mg/ml ; 0.0251 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.86 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | 1993 |
Hazard Statements: | H225-H315-H319-H335 | 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 |
---|---|---|
70.8%% | With n-butyllithium In hexane | (a) To a solution of n-butyllithium (24 ml, 0.06 mol, 2.5M in hexane) in 50 ml of ether under argon at -78° C. was added dropwise a solution of 5-methylthiazole (5 g, 0.05 mol) in 25 ml of ether. The mixture was stirred at -78° C. for 1 h, and then a solution of N-formyl-morpholine (5.5 ml 0.055 mol) in 30 ml of ether was added within 15 min. The mixture was stirred for 1 h at -78° C., then at 0°--5° C. overnight. The reaction mixture was then extracted with 4N HCl (4*10 ml), the aqueous layers were combined, cooled in an ice-bath, and neutralized with sodium bicarbonate solution (pH 9). The aqueous layer was extracted with ether (4*20 ml), the organic layer was dried over magnesium sulfate and concentrated in vacuo. The residue was dried in vacuo to afford 4.5 g (70.8percentpercent) of 5-methyl-2-thiazolylcarboxaldehyde. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44% | With N-Bromosuccinimide; NaCN In tetrachloromethane; water; N,N-dimethyl-formamide | EXAMPLE 10 COMPOUND 10: The (2'R,6'S)-3,3"-dimethyl-1'-(2-thiazol-5-yl-ethyl)-1',2',3',4',5',6'-hexahydro-[2,2';6',2"]terpyridine (HBr Salt) A mixture of 5-methyl-thiazole (1.00 g, 10.1 mmol), NBS (2.06 g, 11.6 mmol) and 2,2'-azobisisobutyronitrile (0.164, 1.00 mmol) in CCl4 (60 mL) was stirred and heated at reflux for 3 h. After the solution was cooled to room temperature NaS2O3 (5 g) in water (50 mL) was added, and the organic layer was collected. The aqueous layer was extracted with CH2Cl2 (3*60 mL). The organic layers were combined, washed with water (50 mL), and concentrated to ~150 mL by evaporation under vacuum. DMF (40 mL) and NaCN (1.00 g, 20.4 mmol) in water (20 mL) were then added, and the low boiling solvents (CH2Cl2 and CCl4) were removed by evaporation under vacuum. The residue was then stirred overnight. Water (40 mL) was added, and the mixture was extracted with Et2O (5*100 mL). The extracts were combined, washed with water (50 mL) and dried over Na2SO4. After filtration the solvent was removed by evaporation under vacuum, and the residue was purified by flash chromatography on a silica gel column (3:4 Et2O/CH2Cl2) to afford thiazole-5-carbonitrile as a pale yellow liquid (0.550 g, 44percent). 1H NMR (CDCl3) δ 3.97 (s, 2H), 7.85 (s, 1H), 8.81 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | EXAMPLE U 2-Iodo-<strong>[3581-89-3]5-methyl-thiazole</strong> To a solution of Diisopropylamine (6.78 ml, 21.7 mmol) in Tetrahydrofuran (50 ml) was added dropwise a 2 M solution of Butylmagnesium chloride in Tetrahydrofuran (9.83 ml, 19.7 mmol) and the mixture was stirred at room temperature for 16 hours. <strong>[3581-89-3]5-Methylthiazole</strong> (1.00 g, 10.1 mmol) was then added and stirring continued for a further hour, whereupon a solution of Iodine (6.53 g, 25.7 mmol) in Tetrahydrofuran (50 ml) was added dropwise. After stirring for a further 1 hour, the reaction mixture was quenched with aqueous sodium thiosulphate solution (20%, 100 ml) and extracted three times with Ethyl acetate. The combined organic phases were dried over Na2SO4 and concentrated in vacuo. The residue was chromatographed over SiO2 (ethyl acetate/heptane 1/1) to provide the title compound (1.95 g, 86%) as brown oil. | |
Example 1.76: Preparation of 2-(((lr,4r)-4-(((5-Methylthiazol-2- yl)(phenyl)carbamoyloxy)methyl)cyclohexyl)methoxy)acetic Acid (Compound 97).; Step A: Preparation of 2-Iodo-<strong>[3581-89-3]5-methylthiazole</strong>.; 5 -Methyl thiazole (179 muL, 2.017 mmol) was dissolved in THF (5 mL). The solution was cooled in a dry ice/acetone bath (-70 0C) and LDA (1.8 M in heptane/THF/ethylbenzene, 1233 muL, 2.219 mmol) was added slowly via syringe. The reaction was stirred at -70 0C for 30 min. Iodine (614 mg, 2.420 mmol) pre-dissolved in THF (2 mL) was added slowly via syringe. The reaction was warmed to room temperature, stirred for 1 h, and quenched with H2O (5 mL). The mixture was extracted with H2O (20 mL) and EtOAc (20 mL). The aqueous layer was extracted again with EtOAc (20 mL). The combined organic layers were dried, concentrated, and the residue was purified by silica gel column chromatography to provide the title compound as a light brown oil (61 mg). LCMS m/z = 226.1 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | <strong>[3581-89-3]5-methyl-1,3-thiazole</strong> (1.0 g, 10.1 mmol) was dissolved in methyl t-butyl ether (25 ml.) and the solution was cooled to 00C. Addition of isopropyl magnesium chloride (10.1 ml_, 2.0 M) was done drop wise at 0C. The mixture was then heated to 40C and sulfur dioxide in dimethoxyethane (1.64 ml_, 7.7 M) was added drop wise and the reaction was then left at this temperature for 45 min. After cooling the reaction mixture to 00C, Lambda/-chlorosuccinimide (2.02 g, 15.2 mmol) was added and the reaction were kept at 00C for 1 h. After addition of HCI (aq, 0.2 M, 25 ml.) at 0C the reaction was left to warm up to ambient temperature for 2 hrs and extracted with methyl-f-butyl ether. The organic phase was washed with of HCI (aq, 0.2 M), water and brine then dried over Na2SO4, filtered and evaporated to yield 1.82 g (91%) of product. | |
91% | 4.57 <strong>[3581-89-3]5-Methyl-thiazol</strong>e-2-sulphonyl chloride; 5-Methyl-1 ,3-thiazole (1.0 g, 10.1 mmol) was dissolved in methyl-f-butyl ether (25 ml.) and the solution was cooled to 0C. Addition of isopropyl magnesium chloride (10.1 ml_, 2.0 M) was done drop wise at 0C. The mixture was then heated to 40C and sulfur dioxide in dimethoxyethane (1.64 ml_, 7.7 M) was added drop wise and the reaction was then left at this temperature for 45 min. After cooling the reaction mixture to 0C, lambda/-chlorosuccinimide (2.02 g, 15.2 mmol) was added and the reaction were kept at 0C for 1 h. After addition of HCI (aq, 0.2 M, 25 ml.) at 0C the reaction was left to warm up to ambient temperature for 2 hrs and extracted with methyl-f-butyl ether. The organic phase was washed with of HCI (aq, 0.2 M), water and brine then dried over Na2SO4, filtered and evaporated to yield the title compound (1.82 g, 91 %). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-chloro-succinimide; dibenzoyl peroxide; In tetrachloromethane; | 5-Chloromethylthiazole: 11 g of N-chloro-succinimide are added to a solution of 8.2 g of <strong>[3581-89-3]5-methylthiazole</strong> in 250 cm3 of carbon tetrachloride, followed by addition of 0.1 g of benzoyl peroxide. The mixture is heated for 20 hours at a temperature in the region of 80 C. and is then exposed to UV for 5 hours. The reaction mixture is cooled, filtered and concentrated under reduced pressure (1 kPa) at a temperature in the region of 20 C. 6.4 g of 5-chloro-methylthiazole are obtained [Mass spectrum: DCI m/z=134 MH+] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 95 3-{3-[4-(3-Chloro-4-fluoro-phenylamino)-3-cyano-7-methoxy-quinolin-6-ylcarbamoyl]-allyl}-5-methyl-thiazol-3-ium Bromide A solution of 0.5 g (1 mmol) of 4-bromo-but-2-enoic acid[4-(3-chloro-4-fluoro-phenylamino)-3-cyano-7-methoxy-quinolin-6-yl]-amide and 0.6 g (6.1 mmol) of <strong>[3581-89-3]5-methyl thiazole</strong> was refluxed for 4 hr. The mixture was diluted with ethyl acetate and cooled. Solid was collected and recrystallized from methanol-acetone-ethyl acetate to give 0.2 g of the title compound as a yellow powder: mass spectrum (electrospray, m/e): M+508.0, 509.9, (M+H)+2254.4, 255.1. | ||
for 4h;Heating / reflux; | A solution of 0.5 g (1 mmol) of 4-bromo-but-2-enoic acid [4-(3-chloro-4-fluoro-phenylamino)-3-cyano-7-methoxy-quinolin-6-yl]-amide and 0.6 g (6.1 mmol) of <strong>[3581-89-3]5-methyl thiazole</strong> was refluxed for 4 hr. The mixture was diluted with ethyl acetate and cooled. Solid was collected and recrystallized from methanol-acetone-ethyl acetate to give 0.2 g of the title compound as a yellow powder: mass spectrum (electrospray, m/e): M+508.0, 509.9, (M+H)+2254.4, 255.1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With n-butyllithium;Zinc chloride; tetrakis(triphenylphosphine)palladium (0); In tetrahydrofuran; | Ethyl 4-[(5,6-dihydro-5,5-dimethyl-8-(5-methylthiazol-2-yl)-2-naphthalenyl)ethynyl]benzoate (Compound 15) Employing the same general procedure as for the preparation of ethyl 4-[(5,6-dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl]benzoate (Compound 1), 264.0 mg (0.552 mmol) of ethyl 4-[(5,6-dihydro-5,5-dimethyl-8-(trifluoromethylsulfonyl)oxy-2-naphthalenyl)ethynyl]benzoate (Compound G) was converted into the title compound (colorless solid) using 150.0 mg (1.10 mmol) of zinc chloride, 14 mg (0.012 mmol) of tetrakis(triphenylphosphine)palladium(0) in 4.0 ml of THF, and 5-methylthiazol-2-yl lithium (prepared by adding 53.2 mg (0.53 ml, 0.83 mmol) of n-butyllithium (1.55M solution in hexanes) to a cold solution (-78 C.) of 82.0 mg (0.83 mmol) of <strong>[3581-89-3]5-methylthiazole</strong> in 5.0 ml of THF). 1H NMR (CDCl3): delta 7.99 (2H, d, J=7.8 Hz), 7.88 (1H, d, J=1.5 Hz), 7.55 (2H, d, J=7.8 Hz), 7.54 (1H, s), 7.45 (1H, dd, J=1.5, 8.0 Hz), 7.35 (1H, d, J=7.9 Hz), 6.48 (1H, t, J=4.8 Hz), 4.38 (2H, q, J=7.1 Hz), 2.51 (3H, s), 2.38 (2H, d, J=4.8 Hz), 1.40 (3H, s), 1.32 (6s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With n-butyllithium;Zinc chloride; tetrakis(triphenylphosphine)palladium (0); In tetrahydrofuran; | Ethyl 4-?(5,6-dihydro-5,5-dimethyl-8-(5-methylthiazol-2-yl)-2-[naphthalenyl)ethynyl]benzoate (Compound 15) Employing the same general procedure as for the preparation of ethyl 4-[(5,6-dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl]benzoate (Compound 1), 264.0 mg (0.552 mmol) of ethyl 4-[(5,6-dihydro-5,5-dimethyl-8-(trifluoromethylsulfonyl)oxy-2-naphthalenyl)ethynyl]benzoate (Compound G) was converted into the title compound (colorless solid) using 150.0 mg (1.10 mmol) of zinc chloride, 14 mg (0.012 mmol) of tetrakis(triphenylphosphine)palladium(0) in 4.0 ml of THF, and 5-methylthiazol-2-yl lithium (prepared by adding 53.2 mg (0.53 ml, 0.83 mmol) of n-butyllithium (1.55M solution in hexanes) to a cold solution (-78 C.) of 82.0 mg (0.83 mmol) of <strong>[3581-89-3]5-methylthiazole</strong> in 5.0 ml of THF). 1H NMR (CDCl3): delta 7.99 (2H, d, J=7.8 Hz), 7.88 (1H, d, J=1.5 Hz), 7.55 (2H, d, J=7.8 Hz), 7.54 (1H, s), 7.45 (1H, dd, J=1.5, 8.0 Hz), 7.35 (1H, d, J=7.9 Hz), 6.48 (1H, t, J=4.8 Hz), 4.38 (2H, q, J=7.1 Hz), 2.51 (3H, s), 2.38 (2H, d, J=4.8 Hz), 1.40 (3H, s), 1.32 (6H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.63 grams (94%) | With hydrogenchloride; n-butyllithium; In tetrahydrofuran; hexane; | EXAMPLE 1 2,3-Dihydro-2-[1-[4-[9-(5-methyl-2-thiazolyl)-9H-fluoren-9-yl]butyl]-4-piperidinyl]-1H-isoindol-1-one STR83 A solution of <strong>[3581-89-3]5-methylthiazole</strong> (0.992 g, 10 mmol) in 20 mL of dry tetrahydrofuran was cooled to -78 C. under an argon atmosphere and n-butyllithium (4 mL of a 2.5 M solution in hexane) was added. The reaction was stirred at -78 C. for 30 min. and a solution of fluorenone (1.80 g, 10 mmol) in 5 mL of THF was slowly added. The reaction was stirred at -78 C. for 1 hour and then allowed to warm to room temperature for 1 hour. The reaction was quenched with 1 N HCl and extracted with ethyl acetate (3*30 mL). The combined extract was washed with sodium bicarbonate, brine and dried over sodium sulfate. The solvents were evaporated and the crude product crystallized from hot ethanol yielding 2.63 grams (94%) of title compound as pale yellow crystals, m.p. 166-168 C., [CI Mass Spec. (M+H)+ =280+ ]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In 1,4-dioxane; acetone; | N-[(2-hydroxy)ethyl]-5-methylthiazolium bromide To the mixture of <strong>[3581-89-3]5-methylthiazole</strong> (10 g) and dioxane (20 ml) was added 2-bromoethanol (15 g), and the resulting mixture was heated under reflux for 4 hours. To the mixture left standing at room temperature for about 0.5 hour was added acetone (100 ml) with stirring to crystallize pale yellow solids. The supernatant was discarded, and acetone (50 ml) and ether (150 ml) were added with stirring to give white to pale yellow solids, which were collected by filtration, washed with ether and dried under reduced pressure. Yield: 19.3 g. NMR (in DMSO-d6): delta9.96 (1H, d, J=1.5 Hz), 8.32 (1H, t), 4.54 (2H, t), 3.79 (2H, t), 2.57 (3H, d, J=1.5 Hz). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In toluene; | EXAMPLE 7 5-Methyl-3-[[3-[[[4-(tetradecyloxy)phenyl]acetyl]amino]phenyl]methyl]thiazolium bromide A mixture of 3.6 g of N-[3-(bromomethyl)phenyl]-4-(tetradecyloxy)benzeneacetamide and 3.46 g of <strong>[3581-89-3]5-methylthiazole</strong> in 25 ml of toluene is refluxed under inert gas for 1.5 hours, cooled and poured into 200 ml of ether. The organic layer is decanted and the solid washed with ether and collected to give 3.8 g of the desired product as a white solid, m.p. 173-175 C. | |
In toluene; | EXAMPLE 7 5-Methyl-3-[[3-[4-(tetradecyloxy)phenyl]acetyl]amino]phenyl]methyl]thiazolium bromide A mixture of 3.6 g of N-[3-(bromomethyl)phenyl]-4-(tetradecyloxy)benzeneacetamide and 3.46 g of <strong>[3581-89-3]5-methylthiazole</strong> in 25 ml of toluene is refluxed under inert gas for 1.5 hours, cooled and poured into 200 ml of ether. The organic layer is decanted and the solid washed with ether and collected to give 3.8 g of the desired product as a white solid, m.p. 173-175 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran; toluene; | EXAMPLE 10 5-Methyl-3-[[4-[[[4-(tetradecyloxy)phenyl ]acetyl]amino]phenyl]methyl]thiazolium bromide A mixture of 3.5 g of N-[4-(bromomethyl)phenyl]-4-(tetradecyloxy)benzeneacetamide and 2.69 g of <strong>[3581-89-3]5-methylthiazole</strong> in 45 ml of toluene is refluxed under argon for 6 hours, then allowed to stand at ambient temperature overnight. The mixture is diluted with ether then evaporated to a residue which is dissolved in hot tetrahydrofuran and again diluted with ether. The solid is collected by centrifugation and washed with ether several times then dried under vacuum to give 1.9 g of the product as a white powder, m.p. 120-125 C. | |
In tetrahydrofuran; toluene; | EXAMPLE 10 5-Methyl-3-[[4-[[4-(tetradecyloxy)phenyl]acetyl]amino]phenyl]methyl]thiazolium bromide A mixture of 3.5 g of N-[4-(bromomethyl)phenyl]-4-(tetradecyloxy)benzeneacetamide and 2.69 g of <strong>[3581-89-3]5-methylthiazole</strong> in 45 ml of toluene is refluxed under argon for 6 hours, then allowed to stand at ambient temperature overnight. The mixture is diluted with ether then evaporated to a residue which is dissolved in hot tetrahydrofuran and again diluted with ether. The solid is collected by centrifugation and washed with ether several times then dried under vacuum to give 1.9 g of the product as a white powder, m.p. 120-125 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In toluene; | EXAMPLE 13 5-Methyl-3-[[2-[[[4-(tetradecyloxy)phenyl]acetyl]amino]phenyl]methyl]thiazolium bromide A mixture of 3.0 g of N-[2-(bromomethyl)phenyl]-4-(tetradecyloxy)benzeneacetamide and 2.88 g of <strong>[3581-89-3]5-methylthiazole</strong> in 25 ml of toluene is heated at reflux under argon for 2.5 hours. The mixture is poured into 200 ml of ether, cooled, the solid collected, washed with ether and dried to give 3.2 g of the desired product as a white powder, m.p. 124-127 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In toluene; | EXAMPLE 13 3-Methyl-3-[[2-[[[4-(tetradecyloxy)phenyl]acetyl]amino]phenyl]methyl]thiazolium bromide A mixture of 3.0 g of N-[2-(bromomethyl)phenyl]-4-(tetradecyloxy)benzeneacetamide and 2.88 g of <strong>[3581-89-3]5-methylthiazole</strong> in 25 ml of toluene is heated at reflux under argon for 2.5 hours. The mixture is poured into 200 ml of ether, cooled, the solid collected, washed with ether and dried to give 3.2 g of the desired product as a white powder, m.p. 124-127 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In toluene; | EXAMPLE 19 5-Methyl-3-[3-[[[3-(tetradecyloxy)phenyl]acetyl]amino]phenyl]methyl]thiazolium bromide A mixture of 4 g of N-[3-(bromomethyl)phenyl]-3-(tetradecyloxy)benzeneacetamide and 3.84 g of <strong>[3581-89-3]5-methylthiazole</strong> in 40 ml of toluene is refluxed for 1.5 hours under argon, cooled and the solvent evaporated to a residue. The residue is mixed with ether and the solid collected by centrifugation. The solid is washed several times with ether then dried by vacuum to give 4.3 g of the desired product as an off white powder, m.p. 125-130 C. | |
In toluene; | EXAMPLE 19 5-Methyl-3-[[3-[[[3-(tetradecyloxy)phenyl]acetyl]amino]phenyl]methyl]thiazolium bromide A mixture of 4 g of N-[3-(bromomethyl)phenyl]-3-(tetradecyloxy)benzeneacetamide and 3.84 g of <strong>[3581-89-3]5-methylthiazole</strong> in 40 ml of toluene is refluxed for 1.5 hours under argon, cooled and the solvent evaporated to a residue. The residue is mixed with ether and the solid collected by centrifugation. The solid is washed several times with ether then dried by vacuum to give 4.3 g of the desired product as an off white powder, m.p. 125-130 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In toluene; | EXAMPLE 32 3-[[3-[Acetyl[[4-(tetradecyloxy)phenyl]methyl]amino]-phenyl]methyl]-5-methylthiazolium bromide A mixture of 3 g of N-[3-(bromomethyl)phenyl]-N-[[4-(tetradecyloxy)phenyl]methyl]acetamide and 2.24 g of <strong>[3581-89-3]5-methylthiazole</strong> in 40 ml of toluene is refluxed for 4 hours, cooled and diluted with 60 ml of ether and allowed to stand at room temperature overnight. The solid is collected by centrifugation and washed three times with ether then vacuum dried to give 3.1 g of the desired product as a white powder, m.p. 130-134 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In toluene; | EXAMPLE 53 3-[[3-[[[4-(Hexadecyloxy)phenoxy]acetyl]amino]-phenyl]methyl]-5-methyl-thiazolium bromide A mixture of 1.9 g of N-[3-(bromomethyl)phenyl]-2-[4-(hexadecyloxy)phenoxy]acetamide and 1.68 g of <strong>[3581-89-3]5-methyl thiazole</strong> in 25 ml of toluene is refluxed under argon for 5.5 hours then concentrated to a residue which is mixed with ether and the solid collected by centrifugation then washed several times with ether. The solid is vacuum dried to give 1.7 g of the desired product as a white solid, m.p. 121-124 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-Bromosuccinimide; triethylamine; | [Referential Example 87] 5-[(N,N-Dimethylamino)methyl]thiazole: An N,N-dimethylformamide solution of 5-(bromo-methyl)thiazole was prepared by using <strong>[3581-89-3]5-methylthiazole</strong> (5.00 g), N-bromosuccinimide (8.97 g) and alpha,alpha'-azobisisobutyronitrile (414 mg) in a similar manner to Referential Example 86, and morpholine (2.20 ml) and triethylamine (7.02 ml) were reacted with this solution to obtain the title compound (1.76 g) as a yellow oil. 1H-NMR (CDCl3) delta: 2.27(6H,s), 3.68(2H,s), 7.70(1H,s), 8.75(1H,s). MS (ESI) m/z: 143(M+H)+. |
Tags: 3581-89-3 synthesis path| 3581-89-3 SDS| 3581-89-3 COA| 3581-89-3 purity| 3581-89-3 application| 3581-89-3 NMR| 3581-89-3 COA| 3581-89-3 structure
[ 131052-46-5 ]
Thiazol-5-ylmethanamine hydrochloride
Similarity: 0.86
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P262 | Do not get in eyes, on skin, or on clothing. |
P263 | Avoid contact during pregnancy/while nursing. |
P264 | Wash hands thoroughly after handling. |
P265 | Wash skin thouroughly after handling. |
P270 | Do not eat, drink or smoke when using this product. |
P271 | Use only outdoors or in a well-ventilated area. |
P272 | Contaminated work clothing should not be allowed out of the workplace. |
P273 | Avoid release to the environment. |
P280 | Wear protective gloves/protective clothing/eye protection/face protection. |
P281 | Use personal protective equipment as required. |
P282 | Wear cold insulating gloves/face shield/eye protection. |
P283 | Wear fire/flame resistant/retardant clothing. |
P284 | Wear respiratory protection. |
P285 | In case of inadequate ventilation wear respiratory protection. |
P231 + P232 | Handle under inert gas. Protect from moisture. |
P235 + P410 | Keep cool. Protect from sunlight. |
Response | |
Code | Phrase |
P301 | IF SWALLOWED: |
P304 | IF INHALED: |
P305 | IF IN EYES: |
P306 | IF ON CLOTHING: |
P307 | IF exposed: |
P308 | IF exposed or concerned: |
P309 | IF exposed or if you feel unwell: |
P310 | Immediately call a POISON CENTER or doctor/physician. |
P311 | Call a POISON CENTER or doctor/physician. |
P312 | Call a POISON CENTER or doctor/physician if you feel unwell. |
P313 | Get medical advice/attention. |
P314 | Get medical advice/attention if you feel unwell. |
P315 | Get immediate medical advice/attention. |
P320 | |
P302 + P352 | IF ON SKIN: wash with plenty of soap and water. |
P321 | |
P322 | |
P330 | Rinse mouth. |
P331 | Do NOT induce vomiting. |
P332 | IF SKIN irritation occurs: |
P333 | If skin irritation or rash occurs: |
P334 | Immerse in cool water/wrap n wet bandages. |
P335 | Brush off loose particles from skin. |
P336 | Thaw frosted parts with lukewarm water. Do not rub affected area. |
P337 | If eye irritation persists: |
P338 | Remove contact lenses, if present and easy to do. Continue rinsing. |
P340 | Remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P341 | If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P342 | If experiencing respiratory symptoms: |
P350 | Gently wash with plenty of soap and water. |
P351 | Rinse cautiously with water for several minutes. |
P352 | Wash with plenty of soap and water. |
P353 | Rinse skin with water/shower. |
P360 | Rinse immediately contaminated clothing and skin with plenty of water before removing clothes. |
P361 | Remove/Take off immediately all contaminated clothing. |
P362 | Take off contaminated clothing and wash before reuse. |
P363 | Wash contaminated clothing before reuse. |
P370 | In case of fire: |
P371 | In case of major fire and large quantities: |
P372 | Explosion risk in case of fire. |
P373 | DO NOT fight fire when fire reaches explosives. |
P374 | Fight fire with normal precautions from a reasonable distance. |
P376 | Stop leak if safe to do so. Oxidising gases (section 2.4) 1 |
P377 | Leaking gas fire: Do not extinguish, unless leak can be stopped safely. |
P378 | |
P380 | Evacuate area. |
P381 | Eliminate all ignition sources if safe to do so. |
P390 | Absorb spillage to prevent material damage. |
P391 | Collect spillage. Hazardous to the aquatic environment |
P301 + P310 | IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
P301 + P312 | IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. |
P301 + P330 + P331 | IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. |
P302 + P334 | IF ON SKIN: Immerse in cool water/wrap in wet bandages. |
P302 + P350 | IF ON SKIN: Gently wash with plenty of soap and water. |
P303 + P361 + P353 | IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. |
P304 + P312 | IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell. |
P304 + P340 | IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. |
P304 + P341 | IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P305 + P351 + P338 | IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. |
P306 + P360 | IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes. |
P307 + P311 | IF exposed: call a POISON CENTER or doctor/physician. |
P308 + P313 | IF exposed or concerned: Get medical advice/attention. |
P309 + P311 | IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician. |
P332 + P313 | IF SKIN irritation occurs: Get medical advice/attention. |
P333 + P313 | IF SKIN irritation or rash occurs: Get medical advice/attention. |
P335 + P334 | Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages. |
P337 + P313 | IF eye irritation persists: Get medical advice/attention. |
P342 + P311 | IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician. |
P370 + P376 | In case of fire: Stop leak if safe to Do so. |
P370 + P378 | In case of fire: |
P370 + P380 | In case of fire: Evacuate area. |
P370 + P380 + P375 | In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion. |
P371 + P380 + P375 | In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion. |
Storage | |
Code | Phrase |
P401 | |
P402 | Store in a dry place. |
P403 | Store in a well-ventilated place. |
P404 | Store in a closed container. |
P405 | Store locked up. |
P406 | Store in corrosive resistant/ container with a resistant inner liner. |
P407 | Maintain air gap between stacks/pallets. |
P410 | Protect from sunlight. |
P411 | |
P412 | Do not expose to temperatures exceeding 50 oC/ 122 oF. |
P413 | |
P420 | Store away from other materials. |
P422 | |
P402 + P404 | Store in a dry place. Store in a closed container. |
P403 + P233 | Store in a well-ventilated place. Keep container tightly closed. |
P403 + P235 | Store in a well-ventilated place. Keep cool. |
P410 + P403 | Protect from sunlight. Store in a well-ventilated place. |
P410 + P412 | Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF. |
P411 + P235 | Keep cool. |
Disposal | |
Code | Phrase |
P501 | Dispose of contents/container to ... |
P502 | Refer to manufacturer/supplier for information on recovery/recycling |
Physical hazards | |
Code | Phrase |
H200 | Unstable explosive |
H201 | Explosive; mass explosion hazard |
H202 | Explosive; severe projection hazard |
H203 | Explosive; fire, blast or projection hazard |
H204 | Fire or projection hazard |
H205 | May mass explode in fire |
H220 | Extremely flammable gas |
H221 | Flammable gas |
H222 | Extremely flammable aerosol |
H223 | Flammable aerosol |
H224 | Extremely flammable liquid and vapour |
H225 | Highly flammable liquid and vapour |
H226 | Flammable liquid and vapour |
H227 | Combustible liquid |
H228 | Flammable solid |
H229 | Pressurized container: may burst if heated |
H230 | May react explosively even in the absence of air |
H231 | May react explosively even in the absence of air at elevated pressure and/or temperature |
H240 | Heating may cause an explosion |
H241 | Heating may cause a fire or explosion |
H242 | Heating may cause a fire |
H250 | Catches fire spontaneously if exposed to air |
H251 | Self-heating; may catch fire |
H252 | Self-heating in large quantities; may catch fire |
H260 | In contact with water releases flammable gases which may ignite spontaneously |
H261 | In contact with water releases flammable gas |
H270 | May cause or intensify fire; oxidizer |
H271 | May cause fire or explosion; strong oxidizer |
H272 | May intensify fire; oxidizer |
H280 | Contains gas under pressure; may explode if heated |
H281 | Contains refrigerated gas; may cause cryogenic burns or injury |
H290 | May be corrosive to metals |
Health hazards | |
Code | Phrase |
H300 | Fatal if swallowed |
H301 | Toxic if swallowed |
H302 | Harmful if swallowed |
H303 | May be harmful if swallowed |
H304 | May be fatal if swallowed and enters airways |
H305 | May be harmful if swallowed and enters airways |
H310 | Fatal in contact with skin |
H311 | Toxic in contact with skin |
H312 | Harmful in contact with skin |
H313 | May be harmful in contact with skin |
H314 | Causes severe skin burns and eye damage |
H315 | Causes skin irritation |
H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
H330 | Fatal if inhaled |
H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
H334 | May cause allergy or asthma symptoms or breathing difficulties if inhaled |
H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
Sorry,this product has been discontinued.
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