There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 1001419-35-7 | MDL No. : | MFCD09751127 |
Formula : | C9H13BrN2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KBGNMMALBRNKSH-UHFFFAOYSA-N |
M.W : | 293.18 | Pubchem ID : | 25219566 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.56 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 65.2 |
TPSA : | 79.46 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.35 cm/s |
Log Po/w (iLOGP) : | 2.51 |
Log Po/w (XLOGP3) : | 2.45 |
Log Po/w (WLOGP) : | 3.04 |
Log Po/w (MLOGP) : | 1.43 |
Log Po/w (SILICOS-IT) : | 2.84 |
Consensus Log Po/w : | 2.46 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.12 |
Solubility : | 0.223 mg/ml ; 0.000762 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.76 |
Solubility : | 0.0507 mg/ml ; 0.000173 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.5 |
Solubility : | 0.0938 mg/ml ; 0.00032 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.96 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 | UN#: | 3261 |
Hazard Statements: | H302-H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
71% | With N-Bromosuccinimide; triphenylphosphine In dichloromethane at -78℃; for 0.25 h; Inert atmosphere | Bromomethyl thiazole 63: To a stirred solution of hydroxymethyl thiazole 62 (115 mg, 0.50 mmol, 1.0 equiv.) in dichloromethane (5 mL) at -78 °C was added triphenylphosphine (135 mg, 0.51 mmol, 1.05 equiv.), followed by V-bromosuccinimide (89 mg, 0.50 mmol, 1.0 equiv.). After 15 min, the reaction mixture was quenched with water (2.5 mL) and allowed to warm to 25 °C. The two phases were separated, and the aqueous layer was extracted with ethyl acetate (3 x 5 mL). The combined organic layers were dried with anhydrous sodium sulfate and concentrated in vacuo. The obtained residue was purified by flash column chromatography (silica gel, 20percent ethyl acetate in hexanes) to afford pure bromomethyl thiazole 63 (104 mg, 0.35 mmol, 71percent) as a colorless oil. 63: i = 0.31 (silica gel, 20percent ethyl acetate in hexanes); FT-IR (neat) vax 3164, 3056, 2978, 2933, 2803, 1713, 1553, 1478, 1454, 1432, 1393, 1368, 1332, 1289, 1243, 1215, 1151, 1068, 1033, 977, 910, 865, 791, 763, 701, 655 cm"1; NMR (600 MHz, CDC13) δ = 10.08 (br s, 1 H), 6.88 (s, 1 H), 4.54 (s, 2 H), 1.56 (s, 9 H) ppm; 13C NMR (151 MHz, CDC13) δ = 161.4, 152.6, 146.8, 111.6, 83.2, 28.4, 27.8 ppm; HRMS (ESI) calcd for [M+H]+ 292.9954, found 292.9950. |
71% | With N-Bromosuccinimide; triphenylphosphine In dichloromethane at -78℃; for 0.25 h; | To a stirred solution of hydroxymethyl thiazole S14 (115 mg, 0.500 mmol, 1.0 equiv) in dichloromethane (5 mL) at -78 °C was added triphenylphosphine (135 mg, 0.510 mmol, 1.05 equiv), followed by N- bromosuccinimide (89 mg, 0.50 mmol, 1.0 equiv). After 15 min, the reaction mixture was quenched with water (2.5 mL), and allowed to warm to 25 °C. The two phases were separated, and the aqueous layer was extracted with ethyl acetate (3 x 5 mL). The combined organic layers were dried with anhydrous sodium sulfate and concentrated under reduced pressure. The obtained residue was purified by flash column chromatography (silica gel, 20percent ethyl acetate in hexanes) to afford pure bromomethyl thiazole S15 (0570) (104 mg, 0.350 mmol, 71 percent yield) as a colorless oil. S15: = 0.31 (silica gel, 20percent ethyl acetate in hexanes); FT-IR (neat) vmax 3164, 3056, 2978, 2933, 2803, 1713, 1553, 1478, 1454, 1432, 1393, 1368, 1 3? 1989 194 1215, 1151, 1068, 1033, 977, 910, 865, 791, 763, 701, 655 cm"1; NMR (600 MHz, CDCI3) δ= 10.08 (br s, 1 H), 6.88 (s, 1 H), 4.54 (s, 2 H), 1.56 (s, 9H) ppm; 13C NMR (151 MHz, CDCI3) 5= 161.4, 152.6, 146.8, 111.6, 83.2, 28.4, 27.8 ppm; HRMS (ESI) calcd for C9Hi4BrN202S+ [M+H]+ 292.9954, found 292.9950. |
58% | With phosphorus tribromide In dichloromethane at 0 - 20℃; | Intermediate 12: 1 , 1-dimethyleth l [4-(bromomethyl)-1 ,3-thiazol-2-yl]carbamate.; Intermediate 4 (1 , 1-dimethylethyl [4-(hydroxymethyl)-1 ,3-thiazol-2-yl]carbamate, 410 mg, 1.78 mmol) was dissolved in 5 ml_ of anhydrous DCM. Phosphorous tribromide (ALDRICH, 530 mg, 1.958 mmol) was added at 0°C. Reaction mixture was stirred at room temperature overnight. Reaction was diluted with 5 ml_ of water and extracted with DCM (3x5ml_). Organic layer was dried over MgS04 (anh), filtered and concentrated to give the title compound (300 mg, 1.02 mmol, 58percent yield). 1 H NMR (400 MHz, DMSO-cfe) δ ppm: 11.56 (br s, 1 H), 7.23 (s, 1 H), 4.60 (s, 2H), 1.48 (s, 9H). |
58% | With phosphorus tribromide In dichloromethane at 0 - 20℃; | Intermediate 12: 1,1-dimethylethyl[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate Intermediate 4 (1,1-dimethylethyl[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamate, 410 mg, 1.78 mmol) was dissolved in 5 mL of anhydrous DCM. Phosphorous tribromide (ALDRICH, 530 mg, 1.958 mmol) was added at 0° C. Reaction mixture was stirred at room temperature overnight. Reaction was diluted with 5 mL of water and extracted with DCM (3*5 mL). Organic layer was dried over MgSO4 (anh), filtered and concentrated to give the title compound (300 mg, 1.02 mmol, 58percent yield). 1H NMR (400 MHz, DMSO-d6) δ ppm: 11.56 (br s, 1H), 7.23 (s, 1H), 4.60 (s, 2H), 1.48 (s, 9H). |
40% | With carbon tetrabromide; triphenylphosphine In dichloromethane at 20℃; for 16 h; | A solution of te/f-butyl (4-(hydroxymethyl)thiazol-2-yl)carbamate M (37 mg, 0.16 mmol) in DCM (2 mL) was treated with triphenylphosphine (44.3 mg, 0.169 mmol) and carbon tetrabromide (55.9 mg, 0.169 mmol). The reaction mixture was stirred at RT for 16 hours then concentrated in vacuo and purified by chromatography on silica (12 g Puriflash cartridge) eluting with 10 -100 percent EtOAc / PE to give the title compound N (19 mg, 40percent) as colourless gum. 1H NMR (500 MHz, CDCb) δ 9.48 (s, 1H), 6.88 (s, 1H), 4.51 (s, 2H), 1.55 (s, 9H); LCMS (method F): 1.85 min (295.0, MH+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | at 20℃; for 24 h; | Method 2: N-Boc thiourea (428 mg; 2.427 mmol) was added to a solution of 1,3- dibromoacetone (524 mg; 2.427 mmol) in acetone (9.7 mL). After 24 h at RT the reaction mixture was concentrated in vacuo to give Part C compound (0.78 g; Quant.) as a brown foam. The crude product was taken forward without further purification. |
[ 944804-88-0 ]
tert-Butyl 4-bromothiazol-2-ylcarbamate
Similarity: 0.77
[ 405939-39-1 ]
tert-Butyl (5-bromothiazol-2-yl)carbamate
Similarity: 0.77
[ 1000576-79-3 ]
tert-Butyl (4-bromothiazol-2-yl)(methyl)carbamate
Similarity: 0.74
[ 914349-71-6 ]
Methyl 5-bromo-2-((tert-butoxycarbonyl)amino)thiazole-4-carboxylate
Similarity: 0.71
[ 944805-17-8 ]
tert-Butyl (4-bromo-5-formylthiazol-2-yl)carbamate
Similarity: 0.66
[ 494769-44-7 ]
tert-Butyl (4-(hydroxymethyl)thiazol-2-yl)carbamate
Similarity: 0.88
[ 170961-15-6 ]
tert-Butyl thiazol-2-ylcarbamate
Similarity: 0.81
[ 83673-98-7 ]
2-Boc-Aminothiazole-4-carboxylic acid
Similarity: 0.80
[ 944804-88-0 ]
tert-Butyl 4-bromothiazol-2-ylcarbamate
Similarity: 0.77
[ 494769-44-7 ]
tert-Butyl (4-(hydroxymethyl)thiazol-2-yl)carbamate
Similarity: 0.88
[ 170961-15-6 ]
tert-Butyl thiazol-2-ylcarbamate
Similarity: 0.81
[ 83673-98-7 ]
2-Boc-Aminothiazole-4-carboxylic acid
Similarity: 0.80
[ 944804-88-0 ]
tert-Butyl 4-bromothiazol-2-ylcarbamate
Similarity: 0.77
[ 494769-44-7 ]
tert-Butyl (4-(hydroxymethyl)thiazol-2-yl)carbamate
Similarity: 0.88
[ 170961-15-6 ]
tert-Butyl thiazol-2-ylcarbamate
Similarity: 0.81
[ 83673-98-7 ]
2-Boc-Aminothiazole-4-carboxylic acid
Similarity: 0.80
[ 944804-88-0 ]
tert-Butyl 4-bromothiazol-2-ylcarbamate
Similarity: 0.77