Structure of 4-Bromobenzeneboronic acid
CAS No.: 5467-74-3
*Storage: {[sel_prStorage]}
*Shipping: {[sel_prShipping]}
The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
4.5
*For Research Use Only !
Change View
Size | Price | VIP Price | US Stock |
Global Stock |
In Stock | ||
{[ item.pr_size ]} |
Inquiry
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.discount_usd) ]} {[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} |
Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]} | Inquiry {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock 1-2 weeks - Inquiry - | Login | - + | Inquiry |
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
1-2weeks
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price, item.pr_usd) ]}
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
In Stock
- +
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
CAS No. : | 5467-74-3 |
Formula : | C6H6BBrO2 |
M.W : | 200.83 |
SMILES Code : | C1=C(C=CC(=C1)Br)B(O)O |
MDL No. : | MFCD00002104 |
InChI Key : | QBLFZIBJXUQVRF-UHFFFAOYSA-N |
Pubchem ID : | 79599 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 2.0 |
Molar Refractivity | 43.97 |
TPSA ? Topological Polar Surface Area: Calculated from |
40.46 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.0 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.52 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.13 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.05 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
-0.05 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.53 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.42 |
Solubility | 0.762 mg/ml ; 0.0038 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.98 |
Solubility | 2.11 mg/ml ; 0.0105 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.15 |
Solubility | 1.44 mg/ml ; 0.00716 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
No |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
Yes |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-6.45 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
0.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
1.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.79 |
* 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 |
---|---|---|
1.1 g | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In methanol; water; toluene; for 16h;Inert atmosphere; Reflux; | Step-1 :- Preparation of 4'-bromo-[ 1,1 '-biphenyl] -4-carbonitrile To a solution of 4-iodobenzonitrile (1.0 g, 4.365 mmol) in MeOH /toluene (1 : 1 ratio, 20 mL) was added (4-bromophenyl)boronic acid (0.964 g, 4.824 mmol). The reaction mixture was de-gassed under vacuum for 10 mins, followed by addition of tetrakis(triphenylphosphine)Pd(0) (49.0 mg, 0.043 mmol) and aq. Na2C03 (0.683 g, 6.45 mmol) under nitrogen atmosphere. The reaction mixture was heated at reflux for 16 h. Then the reaction mixture was cooled to RT and quenched with water and extracted with EtOAc. The organic layer was washed with water, brine and the organic portion was separated, dried, concentrated and further purified by column chromatography to afford 1.1 g of title product. 1H NMR (300 MHz, CDC13 ): δ 7.75 (d, 2H), 7.72- 7.60 (m, 4H) , 7.47- 7.44(d, = 8.7 Hz, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In water; diethylene glycol; at 80℃; for 12h; | Compound (126) (10 g, 21.08 mmol), 4-bromophenylboronic acid (4.23 g, 21.1 mmol), tetrakis(triphenylphosphine)palladium (Pd(PPh3)4) (2.43 g, 21.1 mmol), aqueous 1.0 M potassium carbonate solution (105 mL) and diethyleneglycol (DME) (100 mL) were mixed, and the mixture was stirred at 80° C. under reflux for 12 hours. After cooling to ambient temperature, the organic layer was extracted with dichloromethane (200 mL), and the extract was washed with distilled water (200 mL), dried over magnesium sulfate, and distilled under reduced pressure. Purification via silica gel column chromatography (n-hexane: dichloromethane=7:1) gave Compound (127) (2.4 g, 4.4 mmol). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In water; diethylene glycol; at 80℃; for 12h; | Compound (144) (10 g, 21.1 mmol), 4-bromophenylboronic acid (4.2 g, 42.2 mmol), tetrakis(triphenylphosphine)palladium 1.0 (Pd(PPh3)4) (2.4 g, 2.1 mmol), aqueous 2.0 M potassium carbonate solution (105 mL) and diethyleneglycol (100 mL) were suspended, and the suspension was stirred at 80° C. under reflux for 12 hours. After cooling to ambient temperature, the organic layer was extracted with dichloromethane (700 mL), and the extract was washed with distilled water (400 mL), dried over magnesium sulfate, and distilled under reduced pressure. Purification via silica column chromatography (n-hexane:dichloromethane=7:1) gave Compound (146) (2.7 g, 4.4 mmol). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With copper(l) iodide; 8-quinolinol; sodium phosphate; In ethanol; at 80℃; for 24h; | General procedure: A 5.0 mL of reaction tube was charged with organoboron compound (1.0 mmol), alkynyl bromide (1.0 mmol), CuI (0.10 mmol), 8-hydroxyquinoline (0.20 mmol), ethanol (2.0 mmol). The mixture was stirred at 80 C for 24 h, and then washed with ethyl acetate (3.0 mL×3), the combined ethyl acetate was concentrated under reduced pressure. The obtained residue was purified by flash column chromatography on silica gel (petroleum ether as eluting agent) to give the corresponding pure cross-coupling product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | With pyridine; copper(II) choride dihydrate; triethylamine; p-benzoquinone; In dichloromethane; at 20℃; for 12h;Schlenk technique; | 1-Bromo-4-(phenylethynyl)benzene (3aj).8 The reaction of CuCl2.2H2O (2.14 mg,0.0125 mmol), 1,4-benzoquinone (27 mg, 0.25 mmol), 4-bromophenylboronic acid 1a(36.5 mg, 0.25 mmol) and phenylboronic acid 2j (100 mg, 0.5 mmol), Et3N (51 mg,0.5 mmol), pyridine (40 mg, 0.5 mmol) in DCM (3 mL), afforded 34.2 mg of 3aj(53%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57.5% | With pyridine; oxygen; copper diacetate; In dichloromethane; at 20℃; for 16h;Molecular sieve; | To a mixture of compound XLI-1 (3.7 g, 26.6 mmol), compound XLI-2 (10.6 g, 53.4 mmol), Cu(OAc)2 and Py. in dichloromethane (400 mL) was added to powdered 4A molecular sieves. The reaction mixture was flushed with 02 and stirred at room temperature for 16 hours. The mixture was filtered through celite, the filtrated was concentrated, and the residue was purified by column chromatography (PE:EA=10:1) to give compound XLI-3 (4.5 g, yield 57.5percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Using similar reaction conditions as described in step i of intermediate 9, 4-bromo pyridine (2g, 8.44 mmol) was coupled with ( 4-bromophenyl) boronic acid (1 g, 9.2 mmol) in sodiumcarbonate (3.57 g, 33.7 mmol), Pd(PPh3)4 (487 mg, 0.422 mmol) and toluene/ethanol/water(50/50/20 ml) to afford 2.2 g of the crude product which was taken as such for next reaction.LCMS: 235.9 rn/z = (M+2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In 1,2-dimethoxyethane; water; at 90℃; for 0.116667h;Microwave irradiation; Inert atmosphere; | General procedure: 4-Iodo-1-methyl-1H-pyrazole 1 (101 mg, 0.5 mmol) and phenylboronic 2 (59 mg, 0.5 mmol) were dissolved in DME (3 mL) and H2O (1.2 mL) in a microwave vial under a nitrogen atmosphere. Pd(PPh3)4 (2 mmol%, 11.6 mg) and Cs2CO3 (407.3 mg, 1.25 mmol) were added, and the reaction mixture was irradiated in a microwave apparatus at 90 C for 5-12 min. After the reaction mixture was cooled to ambient temperature, the product was concentrated, and the crude mixture was purified by silica gel column chromatography using petroleum ether/acetone as eluent to give the title compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In N,N-dimethyl-formamide; at 80℃; for 4h;Inert atmosphere; | A 100 mL 3 -necked round-bottom flask was charged with iert-butyl 3- (((trifluoromethyl)sulfonyl)oxy)-8-azabicyclo[3.2.1]oct-3-ene-8-carboxylate (0.50 g, 1.1 mmol), (4-bromophenyl)boronic acid (0.25 g, 1.3 mmol), dichloro(l,l'- bis(diphenylphosphino)ferrocene)palladium(II) dichloromethane adduct (77 mg, 0.11 mmol), potassium phosphate (0.27 g, 1.3 mmol) and DMF (8 mL). The mixture was heated at 80C for 4 hours then water (30 mL) was added and the mixture extracted with ethyl acetate (3 x 30 mL). The organic layers were combined, washed with water (30 mL) and brine (30 mL), dried over anhydrous sodium sulfate and filtered. The filtrate was concentrated in vacuo and the residue purified on silica, eluting with ethyl acetate/petroleum ether (1 :20) to afford the title compound. LRMS (ESI) calc'd for Ci8H23BrN02 [M + H]+: 365, 367 (1 : 1), found 365, 367 (1 : 1); 1H NMR (400 MHz, CDC13) delta 7.42 (d, / = 8.4 Hz, 2H), 7.21 (d, / = 8.4 Hz, 2H), 6.43 (d, / = 5.4 Hz, 1H), 4.52-4.48 (m, 2H), 3.09-3.01 (m, 1H), 2.28-1.92 (m, 4H), 1.76-1.65 (m, 1H), 1.46 (s, 9H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With tetrakis(triphenylphosphine) palladium(0); sodium hydroxide; In tetrahydrofuran; for 3h;Reflux; Inert atmosphere; | <strong>[1097884-37-1]4-bromo-9-phenyl-9H-carbazole</strong> (10 g, 0.031 mol, Sigma Aldrich)4-bromophenylboronic acid (7.5 g, 0.037 mol, Sigma Aldrich),Pd (PPh) 4 (1.0 g, 0.0009 mol, Sigma Aldrich), NaOH (3.7 g, 0.093 mol, SigmaAldrich)THF 360mlAnd the mixture was stirred under reflux for 3 hours under nitrogen.The reaction mixture was cooled, extracted with dichloromethane, and purified by silica column (MC: HEX) to obtain 9.1 g (yield: 74%) of intermediate 18-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium phosphate; In tetrahydrofuran; water; at 75℃; for 2.5h;Inert atmosphere; | THF (46 mL) was added tripotassium phosphate (3M in H20, 4.6 mL, 13.8 mmol). After purging with N2 (vacuum/N2 x 3), the reaction was heated at 75 °C with stirring. After 2.5 h, the reaction was cooled to room temperature and concentrated. The residue was partitioned between EtOAc and H20, the organic phase was separated, washed with sat.NaC1, dried over sodium sulfate, filtered, and concentrated. The residue was purified by flash chromatography (Teledyne ISCO CombiFlash Rf, gradient of 0percent to 100percent using solvent AIB=CH2C12/EtOAc over 12 column volumes, RediSep Si02 80 g, loaded as DCM solution). A 62:26 mixture (by LCMS) of methyl 6-(4-bromophenyl)-5- nitronicotinate and methyl 6-(4?-bromo- [1,1 ?-biphenyll -4-yl)-5 -nitronicotinate (1.79 g)was obtained as a pale yellow solid, which was used as in the next step: Methyl 6-(4- bromophenyl)-5-nitronicotinate: HPLC: RT=1.31 mm (Waters Acquity UPLC BEH C18 1.7 um 2.0 x 50 mm, CH3CN/H20/0.1percentTFA, 1 mm gradient, wavelength=254nm); MS (ES): m/z= 337/339 79Br/81Br [M+lf?; methyl 6-(4?-bromo-[1,1?-biphenylj-4-yl)-5- nitronicotinate: HPLC: RT=1.53 mm (Waters Acquity UPLC BEH C18 1.7 um 2.0 x 50mm, CH3CN/H20/0. 1percentTFA, 1 mm gradient, wavelength=254nm); MS (ES): m/z=413/415 79Br/81Br [M+1j.In a 100 mL RB flask was added a mixture of methyl 6-(4-bromophenyl)-5- nitronicotinate and methyl 6-(4?-bromo- [1,1 ?-biphenyll -4-yl)-5 -nitronicotinate (1.79 g,) and 1,2-bis(diphenylphosphino)ethane (2.54 g, 6.38 mmol) in 1,2-dichlorobenzene (22 mL). The flask was placed in a pre-heated heating block at 170 °C. After 1 h, the mixture was cooled to room temperature, then concentrated in vacuo under high vacuum.The residue was dissolved in THF and a small amount of MeOH, 5i02 (20 g) was added, concentrated in vacuo then dried under vacuum overnight. The material was then purified by flash chromatography (Teledyne ISCO CombiFlash Rf, gradient of 0percent to 60percent using solvent AIBCH2C12/EtOAc over 12 column volumes, RediSep 5i02 120 g). A 3:1 mixture of methyl 7-bromo-5H-pyrido[3,2-bjindole-3-carboxylate and methyl 7-(4-bromophenyl)-5H-pyrido[3,2-bjindole-3-carboxylate (0.95 g) was obtained as a yellow solid: HPLC for methyl 7-bromo-5H-pyrido[3 ,2-bj indole-3-carboxylate: RT=0. 82 mm(Waters Acquity UPLC BEH C18 1.7 urn 2.0 x 50 mm, CH3CN/H20/0.05percentTFA, 1 mm gradient, wavelength=254nrn); MS (ES): m/z= 305/307 79Br/81Br [M+1jIn a 250 mL RB flask was added a mixture of rnethyl 7-brorno-5H-pyrido[3,2- bj indole-3 -carboxylate and rnethyl 7-(4-brornophenyl)-5H-pyrido [3 ,2-bj indole-3 - carboxylate (1.05 g, 3.44 rnrnol), 1,4-dirnethyl-5-(tributylstannyl)-1H-1,2,3-triazole (1.50 g, 3.88 rnrnol), and TEA (0.96 mL, 6.89 mmol) in DMF (49 mL), and the clear, orangesolution was purged by bubbling a nitrogen strearn through the solution for 5 mm. While purging, copper(i) iodide (107.6 rng, 0.565 mmol) and Pd(Ph3P)4 (262.5 rng, 0.227 rnrnol) were added, then the flask was fitted with a septurn, and heated in a heating block at 95°C. After 3.5 h, the reaction cooled to roorn ternperature, concentrated in vacuo, then dried under vacuurn overnight. The residue was purified by flash chrornatography(Teledyne ISCO CornbiFlash Rf, gradient of 0percent to 75percent using solvent A/B=CH2C12/acetone over 15 column volurnes, RediSep 5i02 120 g, loaded as DCM solution). Fractions containing pure product were cornbined and set aside, fractions containing irnpure product were cornbined, 5i02 (10 g) was added, and concentrated. The rnaterial was then repurified by flash chrornatography (Teledyne ISCO CornbiFlash Rf,gradient of 0percent to 70percent using solvent AIB=CH2C12/acetone over 15 column volurnes, RediSep 5i02 220 g). Once again, pure product was cornbined with product above and set aside. Irnpure product fractions were cornbined, 2 g 5i02 was added, concentrated, dried under vacuurn overnight. Repurified by flash chrornatography (Teledyne ISCO CornbiFlash Rf, gradient of 0percent to 70percent using solvent AIB=CH2C12/acetone over 20column volurnes, RediSep 5i02 40 g). Fractions containing pure product were cornbined with above product fractions and concentrated. The product, rnethyl 7-(1,4-dirnethyl-1H- 1,2,3 -triazol-5 -yl)-5H-pyrido[3 ,2-bj indole-3 -carboxylate (431.1 rng, 39percent) was obtained as ayellow solid: HPLC: RT=0.916 mm (Waters Acquity UPLC BEH C18 1.7 urn 2.0 x 50 mm, CH3CN/H20/0. 1percentTFA, 1.5 mm gradient, wavelength=254nrn); MS (ES): m/z=322 [M+ljt |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.95 g | THF (46 mL) was added tripotassium phosphate (3M in H20, 4.6 mL, 13.8 mmol). After purging with N2 (vacuum/N2 x 3), the reaction was heated at 75 °C with stirring. After 2.5 h, the reaction was cooled to room temperature and concentrated. The residue was partitioned between EtOAc and H20, the organic phase was separated, washed with sat.NaC1, dried over sodium sulfate, filtered, and concentrated. The residue was purified by flash chromatography (Teledyne ISCO CombiFlash Rf, gradient of 0percent to 100percent using solvent AIB=CH2C12/EtOAc over 12 column volumes, RediSep Si02 80 g, loaded as DCM solution). A 62:26 mixture (by LCMS) of methyl 6-(4-bromophenyl)-5- nitronicotinate and methyl 6-(4?-bromo- [1,1 ?-biphenyll -4-yl)-5 -nitronicotinate (1.79 g)was obtained as a pale yellow solid, which was used as in the next step: Methyl 6-(4- bromophenyl)-5-nitronicotinate: HPLC: RT=1.31 mm (Waters Acquity UPLC BEH C18 1.7 um 2.0 x 50 mm, CH3CN/H20/0.1percentTFA, 1 mm gradient, wavelength=254nm); MS (ES): m/z= 337/339 79Br/81Br [M+lf?; methyl 6-(4?-bromo-[1,1?-biphenylj-4-yl)-5- nitronicotinate: HPLC: RT=1.53 mm (Waters Acquity UPLC BEH C18 1.7 um 2.0 x 50mm, CH3CN/H20/0. 1percentTFA, 1 mm gradient, wavelength=254nm); MS (ES): m/z=413/415 79Br/81Br [M+1j.In a 100 mL RB flask was added a mixture of methyl 6-(4-bromophenyl)-5- nitronicotinate and methyl 6-(4?-bromo- [1,1 ?-biphenyll -4-yl)-5 -nitronicotinate (1.79 g,) and 1,2-bis(diphenylphosphino)ethane (2.54 g, 6.38 mmol) in 1,2-dichlorobenzene (22 mL). The flask was placed in a pre-heated heating block at 170 °C. After 1 h, the mixture was cooled to room temperature, then concentrated in vacuo under high vacuum.The residue was dissolved in THF and a small amount of MeOH, 5i02 (20 g) was added, concentrated in vacuo then dried under vacuum overnight. The material was then purified by flash chromatography (Teledyne ISCO CombiFlash Rf, gradient of 0percent to 60percent using solvent AIBCH2C12/EtOAc over 12 column volumes, RediSep 5i02 120 g). A 3:1 mixture of methyl 7-bromo-5H-pyrido[3,2-bjindole-3-carboxylate and methyl 7-(4-bromophenyl)-5H-pyrido[3,2-bjindole-3-carboxylate (0.95 g) was obtained as a yellow solid: HPLC for methyl 7-bromo-5H-pyrido[3 ,2-bj indole-3-carboxylate: RT=0. 82 mm(Waters Acquity UPLC BEH C18 1.7 urn 2.0 x 50 mm, CH3CN/H20/0.05percentTFA, 1 mm gradient, wavelength=254nrn); MS (ES): m/z= 305/307 79Br/81Br [M+1jIn a 250 mL RB flask was added a mixture of rnethyl 7-brorno-5H-pyrido[3,2- bj indole-3 -carboxylate and rnethyl 7-(4-brornophenyl)-5H-pyrido [3 ,2-bj indole-3 - carboxylate (1.05 g, 3.44 rnrnol), 1,4-dirnethyl-5-(tributylstannyl)-1H-1,2,3-triazole (1.50 g, 3.88 rnrnol), and TEA (0.96 mL, 6.89 mmol) in DMF (49 mL), and the clear, orangesolution was purged by bubbling a nitrogen strearn through the solution for 5 mm. While purging, copper(i) iodide (107.6 rng, 0.565 mmol) and Pd(Ph3P)4 (262.5 rng, 0.227 rnrnol) were added, then the flask was fitted with a septurn, and heated in a heating block at 95°C. After 3.5 h, the reaction cooled to roorn ternperature, concentrated in vacuo, then dried under vacuurn overnight. The residue was purified by flash chrornatography(Teledyne ISCO CornbiFlash Rf, gradient of 0percent to 75percent using solvent A/B=CH2C12/acetone over 15 column volurnes, RediSep 5i02 120 g, loaded as DCM solution). Fractions containing pure product were cornbined and set aside, fractions containing irnpure product were cornbined, 5i02 (10 g) was added, and concentrated. The rnaterial was then repurified by flash chrornatography (Teledyne ISCO CornbiFlash Rf,gradient of 0percent to 70percent using solvent AIB=CH2C12/acetone over 15 column volurnes, RediSep 5i02 220 g). Once again, pure product was cornbined with product above and set aside. Irnpure product fractions were cornbined, 2 g 5i02 was added, concentrated, dried under vacuurn overnight. Repurified by flash chrornatography (Teledyne ISCO CornbiFlash Rf, gradient of 0percent to 70percent using solvent AIB=CH2C12/acetone over 20column volurnes, RediSep 5i02 40 g). Fractions containing pure product were cornbined with above product fractions and concentrated. The product, rnethyl 7-(1,4-dirnethyl-1H- 1,2,3 -triazol-5 -yl)-5H-pyrido[3 ,2-bj indole-3 -carboxylate (431.1 rng, 39percent) was obtained as ayellow solid: HPLC: RT=0.916 mm (Waters Acquity UPLC BEH C18 1.7 urn 2.0 x 50 mm, CH3CN/H20/0. 1percentTFA, 1.5 mm gradient, wavelength=254nrn); MS (ES): m/z=322 [M+ljt |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39% | THF (46 mL) was added tripotassium phosphate (3M in H20, 4.6 mL, 13.8 mmol). After purging with N2 (vacuum/N2 x 3), the reaction was heated at 75 °C with stirring. After 2.5 h, the reaction was cooled to room temperature and concentrated. The residue was partitioned between EtOAc and H20, the organic phase was separated, washed with sat.NaC1, dried over sodium sulfate, filtered, and concentrated. The residue was purified by flash chromatography (Teledyne ISCO CombiFlash Rf, gradient of 0percent to 100percent using solvent AIB=CH2C12/EtOAc over 12 column volumes, RediSep Si02 80 g, loaded as DCM solution). A 62:26 mixture (by LCMS) of methyl 6-(4-bromophenyl)-5- nitronicotinate and methyl 6-(4?-bromo- [1,1 ?-biphenyll -4-yl)-5 -nitronicotinate (1.79 g)was obtained as a pale yellow solid, which was used as in the next step: Methyl 6-(4- bromophenyl)-5-nitronicotinate: HPLC: RT=1.31 mm (Waters Acquity UPLC BEH C18 1.7 um 2.0 x 50 mm, CH3CN/H20/0.1percentTFA, 1 mm gradient, wavelength=254nm); MS (ES): m/z= 337/339 79Br/81Br [M+lf?; methyl 6-(4?-bromo-[1,1?-biphenylj-4-yl)-5- nitronicotinate: HPLC: RT=1.53 mm (Waters Acquity UPLC BEH C18 1.7 um 2.0 x 50mm, CH3CN/H20/0. 1percentTFA, 1 mm gradient, wavelength=254nm); MS (ES): m/z=413/415 79Br/81Br [M+1j.In a 100 mL RB flask was added a mixture of methyl 6-(4-bromophenyl)-5- nitronicotinate and methyl 6-(4?-bromo- [1,1 ?-biphenyll -4-yl)-5 -nitronicotinate (1.79 g,) and 1,2-bis(diphenylphosphino)ethane (2.54 g, 6.38 mmol) in 1,2-dichlorobenzene (22 mL). The flask was placed in a pre-heated heating block at 170 °C. After 1 h, the mixture was cooled to room temperature, then concentrated in vacuo under high vacuum.The residue was dissolved in THF and a small amount of MeOH, 5i02 (20 g) was added, concentrated in vacuo then dried under vacuum overnight. The material was then purified by flash chromatography (Teledyne ISCO CombiFlash Rf, gradient of 0percent to 60percent using solvent AIBCH2C12/EtOAc over 12 column volumes, RediSep 5i02 120 g). A 3:1 mixture of methyl 7-bromo-5H-pyrido[3,2-bjindole-3-carboxylate and methyl 7-(4-bromophenyl)-5H-pyrido[3,2-bjindole-3-carboxylate (0.95 g) was obtained as a yellow solid: HPLC for methyl 7-bromo-5H-pyrido[3 ,2-bj indole-3-carboxylate: RT=0. 82 mm(Waters Acquity UPLC BEH C18 1.7 urn 2.0 x 50 mm, CH3CN/H20/0.05percentTFA, 1 mm gradient, wavelength=254nrn); MS (ES): m/z= 305/307 79Br/81Br [M+1jIn a 250 mL RB flask was added a mixture of rnethyl 7-brorno-5H-pyrido[3,2- bj indole-3 -carboxylate and rnethyl 7-(4-brornophenyl)-5H-pyrido [3 ,2-bj indole-3 - carboxylate (1.05 g, 3.44 rnrnol), 1,4-dirnethyl-5-(tributylstannyl)-1H-1,2,3-triazole (1.50 g, 3.88 rnrnol), and TEA (0.96 mL, 6.89 mmol) in DMF (49 mL), and the clear, orangesolution was purged by bubbling a nitrogen strearn through the solution for 5 mm. While purging, copper(i) iodide (107.6 rng, 0.565 mmol) and Pd(Ph3P)4 (262.5 rng, 0.227 rnrnol) were added, then the flask was fitted with a septurn, and heated in a heating block at 95°C. After 3.5 h, the reaction cooled to roorn ternperature, concentrated in vacuo, then dried under vacuurn overnight. The residue was purified by flash chrornatography(Teledyne ISCO CornbiFlash Rf, gradient of 0percent to 75percent using solvent A/B=CH2C12/acetone over 15 column volurnes, RediSep 5i02 120 g, loaded as DCM solution). Fractions containing pure product were cornbined and set aside, fractions containing irnpure product were cornbined, 5i02 (10 g) was added, and concentrated. The rnaterial was then repurified by flash chrornatography (Teledyne ISCO CornbiFlash Rf,gradient of 0percent to 70percent using solvent AIB=CH2C12/acetone over 15 column volurnes, RediSep 5i02 220 g). Once again, pure product was cornbined with product above and set aside. Irnpure product fractions were cornbined, 2 g 5i02 was added, concentrated, dried under vacuurn overnight. Repurified by flash chrornatography (Teledyne ISCO CornbiFlash Rf, gradient of 0percent to 70percent using solvent AIB=CH2C12/acetone over 20column volurnes, RediSep 5i02 40 g). Fractions containing pure product were cornbined with above product fractions and concentrated. The product, rnethyl 7-(1,4-dirnethyl-1H- 1,2,3 -triazol-5 -yl)-5H-pyrido[3 ,2-bj indole-3 -carboxylate (431.1 rng, 39percent) was obtained as ayellow solid: HPLC: RT=0.916 mm (Waters Acquity UPLC BEH C18 1.7 urn 2.0 x 50 mm, CH3CN/H20/0. 1percentTFA, 1.5 mm gradient, wavelength=254nrn); MS (ES): m/z=322 [M+ljt |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78.1% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; toluene; at 60 - 65℃; for 24h;Inert atmosphere; | Under nitrogen protection,The resulting intermediate A-1 (20.1 g, 0.05 mol) and p-bromophenylboronic acid (20.1 g,0.1 mol) was put into a solution of 200 g of toluene and 50 g of THF, and then an aqueous solution of potassium carbonate (300 mL, 1 mol / L)Finally, the catalyst Pd (PPh3) 4 (0.58 g, 0.5 mmol) was charged.The reaction system was heated to 60 to 65 ° C and stirred for 24 hours.After completion of the reaction, 100 mL of water was added to the reaction system,Quenching reaction,Filtration is not no,The resulting filtrate was washed with deionized water,Concentrated under reduced pressure,The crude material was crystallized from ethyl acetate or petroleum ether,To give a white solid,The intermediate B-1 was obtained78.1percent. |
75% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; toluene; at 60 - 65℃; for 24h;Inert atmosphere; | Under nitrogen protection,The intermediate a (20.05 g, 0.05 mol) obtained in the previous step and p-bromophenylboronic acid (20.08 g, 0.1 mol) were charged into a mixed solvent of 200 g of toluene and 50 g of THF,Then, an aqueous solution of potassium carbonate (300 mL, 1 mol / L)Finally, catalyst Pd (PPh3) 4 (0.58 g, 0.5 mmol) was charged.The reaction system was warmed to 60-65 ° C and stirred for 24 hours.After the reaction was completed, 100 mL of water was added to the reaction system to quench the reaction and the insoluble materials were filtered off to obtain a filtrate. After washing with deionized water and concentrated under reduced pressure, the crude product was crystallized from ethyl acetate or petroleum ether to give a white solid For the intermediate b, yield 75percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 80℃; for 16h; | 2.59 g (10 mmol) of <strong>[40000-20-2]<strong>[40000-20-2]5-bromo-1,10-phenanthrolin</strong>e</strong>, 2 g (10 mmol) of (4-bromophenyl)boronic acid, 0.58 g (0.5 mmol) of Pd(PPh3)4, and 4.15 g (30.0 mmol) of K2CO3 were dissolved in 180 mL of a mixed solution of THF and H2O (2/1) and stirred at a temperature of 80° C. for 16 hours. The obtained reaction solution was cooled to room temperature and an organic layer was extracted therefrom three times by using 100 mL of water and 100 mL of diethylether. The extracted organic layer was dried by using magnesium sulfate, and a solvent was evaporated therefrom. Then, the residue obtained therefrom was separated and purified by silica gel column chromatography to obtain 2.0 g (yield: 60percent) of Intermediate 94-1. The obtained compound was identified by LC-MS. C18H11BrN2: M+1 335.18. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 70℃; for 5.0h; | 36.7 g (183 mmol) of (4-bromophenyl)boronic acid,43.5 g (183 mmol) of 6-bromo-2-chloro-3-nitropyridine, 4 2.1 g (1.83 mmol) of Pd (PPh3), 75.7 g (549 mmol) )The K2CO3 was dissolved in a 500 ml THF/H 2 O (2/1) mixed solution, and stirred at 70 C for 5 hours. Cooling the reaction solutionTo room temperature, 40 mL of water was added and extracted three times with 50 mL of diethyl ether. The combined organic layers were dried over magnesium sulfate and distilled offThe solvent was separated and purified by silica gel column chromatography to obtain 27.9 g (yield: 65%) of B-2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; silver(l) oxide; In tert-Amyl alcohol; at 50℃; for 20h;Inert atmosphere; | General procedure: Amixture of phenylboronic acid (1a) (1 mmol, 122 mg), alpha-trifluoromethylacrylicacid (2) (0.5 mmol, 70 mg), [Cp*RhCl2]2 (0.01 mmol, 6 mg), AgSbF6 (0.1 mmol, 34mg), Ag2O (1 mmol, 232 mg), and 1-methylnaphthalene (ca. 40 mg) as internal standard was stirred in tert-amylalcohol (3 ml) under argon at 50 C for 20 h.Then the reaction mixture was diluted by ethyl acetate (30 ml). The organiclayer was washed by 1 N HCl(30 ml), water 30 (ml), and brine (30 ml) and driedover Na2SO4. After evaporation of the solvents under vacuum, product 3a? (101 mg,93%) was isolated by column chromatography on silica gel usinghexane/EtOAc/AcOH=90/9/1 (v/v/v) as eluent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With C12H12Cl2N4O2Pd; caesium carbonate; In water; at 60℃; for 5h; | General procedure: In an oven dried 10 mL round bottom flask were added arylboronic acid 1 (1.0 mmol), halobenzene 2 (1.0 mmol), Cs2CO3 (0.5 equiv) and catalyst C4 (1.0 mol%) in water (1mL). The reaction mixture was allowed to stir at 60 oC for completion. After completion of reaction (monitored by TLC) the crude residue was extracted into in ethylacetate (10 mL x 3) and dried over anhydrous sodium sulphate, filtered and evaporated under reduced pressure. The crude mixture was separated using silica-gel column chromatography by eluting with ethylacetate/hexanes. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In ethanol; toluene; at 90℃; for 18h; | Og (49.8 mmol) of 4-Bromophenylboronic acid was mixed with 8.92g (49.8mmol) of 2-bromo-5-methyl-l,3,4-thiadiazole, and 3.64 g (4.98 mmol) of 1,1'- bis(diphenylphosphino)fenOcene-palladium(II) dichloride. 200 mL of toluene/ethanol mixture was added to the reaction mixture, followed by 100 mL of 1M sodium carbonate. Reaction mixture was heated at 90C for 18 hours. After the reaction was complete (followed by LCMS) additional lOOmL of water and 300 mL of Ethyl acetate were added and partitioned. Aqueous layer was washed two more times with l50mL of ethyl acetate. Combined organic layer was dried with magnesium sulfate, filtered through celite, concentrated and purified on silica using hexanes/ethyl acetate. 12.7g of 2-(4-bromophenyl)- 5-methyl-l,3,4-thiadiazole was isolated in 78% yield. If needed additional crystallization step can be performed using ethanol as a solvent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
49.4% | With [{(1,10-phenanthroline)Cu(μ-OH)}2Cl2]*3H2O; In isopropyl alcohol; at 0℃; | Synthesis was based on previously reported methodologies.[47] (4-bromophenyl)boronic acid (20 g, 99.59 mmol) and (4-cyanophenyl)boronic acid (15 g, 102.08 mmol) were added to a round bottom flask and dissolved in 2-propanol (250 mL). The mixture was set to stir and cooled to 0 C using an ice bath. When the solution was determined to be at 0 C, [f(phen)Cu(m- OH)g2Cl2] 3H2O (1.50 g, 2.449 mmol) was added portionwise to the reaction. The solution was allowed to stir in open air overnight and warm to room temperature naturally. The solution was then vacuum filtered over Celite and washed with 2-propanol until the filtrate ran clear. The crude solid was then flushed with CH2Cl2 and the filtrate was collected. The product was concentrated and loaded into silica gel and separated by flash chromatography. The mobile phase was CH2Cl2:hexane (80:20 v/v) and the second analyte eluted was determined to be the title compound. Yield: 13.02 g, 49.4%. 1H NMR (CDCl3): d 7.73 [2H, ddd, J(H-H) ¼ 2.0 Hz, J(H-H) ¼ 2.5 Hz, J(H-H) ¼ 8.5 Hz, aryl CH)], 7.65 [2H, ddd, J(H-H) ¼ 1.5 Hz, J(H-H) ¼ 2.0 Hz, J(H-H) ¼ 8.5 Hz, aryl CH], 7.61 [2H, dt, J(H-H) ¼ 8.5 Hz, J(H-H) ¼ 2.0 Hz, aryl CH], 7.46 [2H, dt, J(H-H) ¼ 8.5 Hz, J(H-H) ¼ 2.0 Hz, aryl CH]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
27.4 mg | General procedure: To a solution of the corresponding aniline (1.0 equiv) in anhydrousTHF was added BF3·Et2O (1.4 equiv) at 0 C. The mixture was stirredfor 30 min, then tert-butyl nitrite (1.2 equiv) was added dropwise andthe resulting suspension was allowed to warm to room temperatureover 1 h. The solvent was removed under reduced pressure and theobtained solid was washed with cold methanol and diethyl ether. Allthe aryldiazonium salts were dried using a high vacuum pump andwere stored in the dark at -20 C.Biaryl Compounds 2; General Procedure BA Schlenk tube was charged with Ph3PAuCl, (8 mg, 0.016 mmol, 0.1equiv), the corresponding aryldiazonium salt (1.5 equiv) and the corresponding arylboronic acid (1.0 equiv). The tube was evacuated andbackfilled with nitrogen (×3). Acetonitrile (1.5 mL previously degassed by the freeze-pump-thaw method, three cycles) was added.Next, a freshly prepared solution of ascorbic acid [0.05 M in dryDMSO (0.01 equiv), 32 L] was added followed by KF (9.4 mg, 1.6mmol, 1.0 equiv). The reaction mixture was stirred at room temperature for 16 h under irradiation with blue LEDs or without irradiation.The solvent was then removed under reduced pressure and the cruderesidue was purified by column chromatography on silica gel usinghexanes or hexanes/EtOAc as the eluent. |
Tags: 5467-74-3 synthesis path| 5467-74-3 SDS| 5467-74-3 COA| 5467-74-3 purity| 5467-74-3 application| 5467-74-3 NMR| 5467-74-3 COA| 5467-74-3 structure
Precautionary Statements-General | |
Code | Phrase |
P101 | If medical advice is needed,have product container or label at hand. |
P102 | Keep out of reach of children. |
P103 | Read label before use |
Prevention | |
Code | Phrase |
P201 | Obtain special instructions before use. |
P202 | Do not handle until all safety precautions have been read and understood. |
P210 | Keep away from heat/sparks/open flames/hot surfaces. - No smoking. |
P211 | Do not spray on an open flame or other ignition source. |
P220 | Keep/Store away from clothing/combustible materials. |
P221 | Take any precaution to avoid mixing with combustibles |
P222 | Do not allow contact with air. |
P223 | Keep away from any possible contact with water, because of violent reaction and possible flash fire. |
P230 | Keep wetted |
P231 | Handle under inert gas. |
P232 | Protect from moisture. |
P233 | Keep container tightly closed. |
P234 | Keep only in original container. |
P235 | Keep cool |
P240 | Ground/bond container and receiving equipment. |
P241 | Use explosion-proof electrical/ventilating/lighting/equipment. |
P242 | Use only non-sparking tools. |
P243 | Take precautionary measures against static discharge. |
P244 | Keep reduction valves free from grease and oil. |
P250 | Do not subject to grinding/shock/friction. |
P251 | Pressurized container: Do not pierce or burn, even after use. |
P260 | Do not breathe dust/fume/gas/mist/vapours/spray. |
P261 | Avoid breathing dust/fume/gas/mist/vapours/spray. |
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.
Home
* Country/Region
* Quantity Required :
* Cat. No.:
* CAS No :
* Product Name :
* Additional Information :
Total Compounds: mg
The concentration of the dissolution solution you need to prepare is mg/mL