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CAS No. : | 88345-89-5 | MDL No. : | MFCD04114247 |
Formula : | C11H8BrN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LVNPADQPUYHCOR-UHFFFAOYSA-N |
M.W : | 234.09 | Pubchem ID : | 2762928 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.37 |
TPSA : | 12.89 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.48 cm/s |
Log Po/w (iLOGP) : | 2.26 |
Log Po/w (XLOGP3) : | 3.17 |
Log Po/w (WLOGP) : | 3.51 |
Log Po/w (MLOGP) : | 2.82 |
Log Po/w (SILICOS-IT) : | 3.7 |
Consensus Log Po/w : | 3.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.91 |
Solubility : | 0.0291 mg/ml ; 0.000124 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.11 |
Solubility : | 0.181 mg/ml ; 0.000774 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.4 |
Solubility : | 0.00093 mg/ml ; 0.00000397 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.63 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
With sulfur In decalin Heating; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran at -20℃; for 0.25h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; tris-(o-tolyl)phosphine In acetonitrile at 125℃; for 20h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With perchloric acid In 1,4-dioxane at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: tetrahydrofuran / -20 °C 1.2: CuI / tetrahydrofuran / -20 °C 2.1: HClO4 / dioxane / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: tetrahydrofuran / 0.5 h / -55 °C 2: 1.) Zn, 2.) CuCN, LiCl 3: sulfur / decahydronaphthalene / Heating | ||
Multi-step reaction with 2 steps 1: tetrahydrofuran / 0.25 h / -20 °C 2: 1) CuI, methyl sulfide, 2) p-chloranil / 1) THF, -20 deg C, 15 min, then r.t. 15 min, 2) toluene, reflux, 10 h | ||
Multi-step reaction with 2 steps 1: tetrahydrofuran / 0.25 h / -20 °C 2: 2) o-chloranil / 1) THF, -20 deg C, 15 min, 2) toluene, reflux, 6 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 1.) Zn, 2.) CuCN, LiCl 2: sulfur / decahydronaphthalene / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: tetrahydrofuran / 0.25 h / -20 °C 2: tetrahydrofuran / 0.25 h / -20 °C 3: o-chloranil / toluene / 12 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tetrahydrofuran / 0.25 h / -20 °C 2: 1) CuI, methyl sulfide, 2) p-chloranil / 1) THF, -20 deg C, 15 min, then r.t. 15 min, 2) toluene, reflux, 10 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With [2,2]bipyridinyl; palladium diacetate In 1,2-dichloro-ethane at 80℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
8% | With caesium carbonate In 1-methyl-pyrrolidin-2-one at 220℃; for 0.5h; Microwave irradiation; | 3 Example 32-butyl-5-(4-phenylpyridin-3-yloxy)isoindolin-1-oneA mixture of 3-bromo-4-phenylpyridine (50 mg, 0.213 mmol), 2-butyl-5-hydroxy-isoindolin-1-one (88 mg, 0.427 mmol), Cs2CO3 (139 mg, 0.427 mmol), CuI (16.3 mg, 0.085 mmol) and 2,2,6,6-tetramethyl-3.5-heptanedione (53 μL, 0.256 mmol) in degassed N-methylpyrrolidone (NMP) (2 mL) was stirred and heated in the microwave (220° C., 300 W, 30 min). Two of those reactions were combined, excess water and ethyl acetate were added. The organic layer was separated and the aqueous layer was extracted with ethyl acetate. The combined organic layers were extracted with aqueous HCl (2 M) and the combined extracts were basified with aqueous NaOH (2 M) followed by extraction with ethyl acetate. The combined organic layers were washed with water and dried over MgSO4. Purification by HPLC provided 2-butyl-5-(4-phenylpyridin-3-yloxy)isoindolin-1-one (16 mg, 8%).ESI-MS [M+H]+=359.1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46% | With sodium t-butanolate In toluene at 120℃; for 1.25h; Microwave irradiation; | 1 Example 12-butyl-5-(4-phenylpyridin-3-ylamino)isoindolin-1-one3-Bromo-4-phenylpyridine (125 mg, 0.534 mmol) was added to a suspension of 2,2'-bis(diphenylphosphino)-1,1'-binaphthyl (BINAP) (33 mg, 0.053 mmol) and tris(dibenzylideneacetone)dipalladium(0) (Pd2(dba)3) (49 mg, 0.053 mmol) in toluene (5 mL). 5-Amino-2-butylisoindolin-1-one (120 mg, 0.587 mmol) and sodium tert-butoxide (128 mg, 1.335 mmol) were added and the mixture was stirred and heated in the microwave (120° C., 300 W, 75 min). Water and ethyl acetate were added, the organic layer was separated and the aqueous layer was extracted with ethyl acetate. The combined organic layers were washed with water and dried over MgSO4. Purification by flash chromatography (dichloromethane/methanol, gradient 1-5% methanol) provided 2-butyl-5-(4-phenylpyridin-3-ylamino)isoindolin-1-one (56 mg, 46%). ESI-MS [M+H]+=358.2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | 500 ml round bottom flask formula 3 - 1 In a nitrogen atmosphere, 1.0 eq of 3-bromo-4-phenylpyridine (3b) was added to a 500 ml round bottom flask After completely dissolving in 250 ml of tetrahydrofuran, the temperature was lowered to -78 C, 2.1 eq of n-BuLi was added, After half an hour, 1.0 eq of intermediate 2a is slowly added dropwise over 30 minutes. After 2 hours, the temperature was adjusted to room temperature and water 200 ml is added to terminate the reaction. The water layer was removed, dried over anhydrous magnesium sulfate, concentrated under reduced pressure, The crude product was recrystallized from chloroform to obtain the compound of Formula 3-2 (yield: 66%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium(0); copper(l) iodide; sodium carbonate / water; propan-1-ol / 0.25 h / 120 °C / Inert atmosphere; Microwave irradiation 2: trifluoroacetic acid / dichloromethane / 1.5 h / 20 °C | ||
Multi-step reaction with 2 steps 1.1: copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); sodium carbonate / water; 1,2-dimethoxyethane; ethanol / 0.17 h / 20 °C / Inert atmosphere 1.2: 0.25 h / 120 °C / Microwave irradiation; Inert atmosphere 2.1: trifluoroacetic acid / dichloromethane / 3 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66.3% | With copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); sodium carbonate In propan-1-ol; water at 120℃; for 0.25h; Inert atmosphere; Microwave irradiation; | |
66% | Stage #1: N-tert-Butoxycarbonyl-1-amino-3-propyne With copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,2-dimethoxyethane; ethanol; water at 20℃; for 0.166667h; Inert atmosphere; Stage #2: 3-bromo-4-phenylpyridine In 1,2-dimethoxyethane; ethanol; water at 120℃; for 0.25h; Microwave irradiation; Inert atmosphere; | 1 Compound J-Boc: tert-butyl (3-(4-phenylpyridin-3-yl)prop-2-yn-1-yl)carbamate. To a Biotage 2.0-5.0 mL microwave tube containing N-Boc-propargylamine (167 mg, 1.07 mmol) under a blanket of argon(g) was added degassed DME/EtOH 50:50 (1.0 mL) followed by a slurry of tetrakis(triphenylphosphine)palladium(0) (102 mg, 0.080 mmol) in degassed DME/EtOH 50:50 (1.0 mL) followed by cuprous iodide (25.0 mg, 0.131 mmol). To the vigorously stirred suspension was added sodium carbonate (253 mg, 2.38 mmol) dissolved in degassed water (ca. 1.5 ml_). The tube was purged with argon, stirred at ambient temperature for ten minutes followed by the addition of a solution of 3-bromo-4-phenylpyridine (252 mg, 1.07 mmol). The tube was purged with argon, capped and placed in a Biotage Initiator-·- microwave and heated to 120 °C for 15 minutes on normal absorption level. The contents of the flask were transferred to a sintered glass funnel containing anhydrous Na2S04. The crude material was eluted with dichloromethane. The solvent was removed in vacuo and the residue was chromatographed on silica gel (EtOAc/Hex, 25:75, v/v Rf = 0.16) to afford J-Boc (219.9 mg, (0277) 66% yield) as a red oil: 1 H NMR (500 MHz ,CDCI3) d = 8.73 (br. s., 1 H), 8.55 (br. s., 1 H), 7.68 - 7.57 (m, 2 H), 7.53 - 7.38 (m, 3 H), 7.36 - 7.27 (m, 1 H), 4.73 (br. s., 1 H), 4.11 - 3.99 (m, 2 H), 1.48 - 1.42 (m, 9 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40.3% | With trans-bis(triphenylphosphine)palladium dichloride; sodium carbonate In 1,2-dimethoxyethane; ethanol; water at 140℃; for 0.0666667h; Inert atmosphere; Microwave irradiation; | |
40% | With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate In 1,2-dimethoxyethane; ethanol; water at 140℃; for 0.0666667h; Microwave irradiation; Inert atmosphere; | 1 Compound X-Boc: tert-butyl ((5-(4-phenylpyridin-3-yl)furan-2- yl)methyl)carbamate. To a Biotage 2.0-5.0 mL microwave tube containing 5-((tert- butoxycarbonyl)aminomethyl)furan-2-boronic acid (205. mg, 0.849 mmol) under a blanket of argon(g) was added degassed DME/H20/EtOH 7:3:2 (1.50 mL) followed by trans- dichlorobis(triphenylphosphine)palladium(ll) (16. mg, 0.023 mmol) followed by a solution of sodium carbonate (132. mg, 1.25 mmol) in degassed H2O (0.65 mL). The resultant mixture was stirred under argon^ for 5 minutes followed by the addition of a solution of 3-bromo-4- phenylpyridine (221 mg, 0.946 mmol) in degassed DME/H20/EtOH 7:3:2 (1.00 mL). The tube was purged with argon^, capped and placed in a Biotage Initiator-·- microwave and heated to 140 °C for 4 minutes on normal absorption level. The contents of the flask were transferred to an Erlenmeyer flask containing 5g of anhydrous Na2S04, with the aid of CH2CI2, and subsequently diluted to 50 mL with additional CH2CI2. The Na2S04 was removed by gravity filtration, the solvent was removed in vacuo and the residue was chromatographed on silica gel (EtOAc/Hex, 25:75, v/v Rf = 0.13-0.21) to afford X-Boc (118. mg, 40% yield) as a colorless oil: 1 H NMR (300 MHz, CDCI3) d = 8.80 (br. s., 1 H), 8.37 (br. s., 1 H), 7.30 - 7.21 (m, 5 H), 7.18 - 7.02 (m, 5 H), 5.96 (d, J = 3.0 Hz, 1 H), 5.65 (d, J = 3.0 Hz, 1 H), 4.64 (br. s., 1 H), 4.05 (d, J = 5.3 Hz, 2 H), 1.41 - 1.16 (m, 9 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: trans-bis(triphenylphosphine)palladium dichloride; sodium carbonate / 1,2-dimethoxyethane; water; ethanol / 0.07 h / 140 °C / Inert atmosphere; Microwave irradiation 2: trifluoroacetic acid / dichloromethane / 3 h / 20 °C | ||
Multi-step reaction with 2 steps 1: bis-triphenylphosphine-palladium(II) chloride; sodium carbonate / water; 1,2-dimethoxyethane; ethanol / 0.07 h / 140 °C / Microwave irradiation; Inert atmosphere 2: trifluoroacetic acid / dichloromethane / 2.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With trans-bis(triphenylphosphine)palladium dichloride; sodium carbonate; In 1,2-dimethoxyethane; ethanol; water; at 140℃; for 0.0333333h;Microwave irradiation; Inert atmosphere; | To a Biotage 2.0-5.0 mL microwave tube containing 5-((tert- butoxycarbonyl)aminomethyl)thiophene-2-boronic acid (245 mg, 0.971 mmol) under a blanket of argon(g) was added degassed DME/H20/EtOH 7:3:2 (0.75 mL) followed by trans- dichlorobis(triphenylphosphine)palladium(ll) (22. mg, 0.031 mmol) followed by a solution of sodium carbonate (160 mg, 1.51 mmol) in degassed H2O (0.75 mL). The resultant mixture was stirred under argon^ for 5 minutes followed by the addition of a solution of 3-bromo-4- phenylpyridine (250 mg, 1.07 mmol) in degassed DME/H20/EtOH 7:3:2 (1.50 mL). The tube was purged with argon^, capped and placed in a Biotage Initiator-·- microwave and heated to 140 C for 2 minutes on normal absorption level. The contents of the flask were transferred to an Erlenmeyer flask containing 5g of anhydrous Na2SC>4, with the aid of CH2CI2, and (0385) subsequently diluted to 50 mL with additional CH2CI2. The Na2SC>4 was removed by gravity filtration, the solvent was removed in vacuo and the residue was chromatographed on silica gel (EtOAc/Hex, 25:75, v/v Rf = 0.13) to afford Y-Boc (193. mg, 52% yield) as a yellow oil: 1 H NMR (300 MHz, CDCb) d 8.70 (br. s., 1 H), 8.55 (d, J = 4.3 Hz, 1 H), 7.45 - 7.18 (m, 6 H), 6.76 (d, J = 3.4 Hz, 1 H), 6.62 (d, J = 3.6 Hz, 1 H), 5.23 (br. s., 1 H), 4.52 - 4.20 (m, 2 H), 1.45 (s, 9 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: palladium diacetate; tris-(o-tolyl)phosphine; triethylamine / acetonitrile / Heating 2: 3-chloro-benzenecarboperoxoic acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: palladium diacetate; tris-(o-tolyl)phosphine; triethylamine / acetonitrile / Heating 2: 3-chloro-benzenecarboperoxoic acid 3: trichlorophosphate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: palladium diacetate; tris-(o-tolyl)phosphine; triethylamine / acetonitrile / Heating 2: 3-chloro-benzenecarboperoxoic acid 3: trichlorophosphate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With tetrakis(triphenylphosphine) palladium(0); caesium carbonate In 1,4-dioxane; water at 85℃; for 12h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With tetrakis(triphenylphosphine) palladium(0); caesium carbonate In 1,4-dioxane; water at 85℃; for 12h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | With palladium diacetate; potassium carbonate; tricyclohexylphosphine; Trimethylacetic acid In toluene at 110℃; for 16h; Inert atmosphere; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With palladium diacetate; potassium carbonate; tricyclohexylphosphine; Trimethylacetic acid In toluene at 110℃; for 16h; Inert atmosphere; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With palladium diacetate; potassium carbonate; tricyclohexylphosphine; Trimethylacetic acid In toluene at 110℃; for 16h; Inert atmosphere; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With palladium diacetate; potassium carbonate; tricyclohexylphosphine; Trimethylacetic acid In toluene at 110℃; for 16h; Inert atmosphere; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | With palladium diacetate; potassium carbonate; tricyclohexylphosphine; Trimethylacetic acid In toluene at 110℃; for 16h; Inert atmosphere; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52 mg | With palladium diacetate; potassium carbonate; tricyclohexylphosphine; Trimethylacetic acid In toluene at 110℃; for 16h; Inert atmosphere; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With palladium diacetate; potassium carbonate; tricyclohexylphosphine; Trimethylacetic acid In toluene at 110℃; for 16h; Inert atmosphere; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With palladium diacetate; potassium carbonate; tricyclohexylphosphine; Trimethylacetic acid In toluene at 110℃; for 16h; Inert atmosphere; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With copper(l) iodide; potassium carbonate In N,N-dimethyl-formamide at 150℃; for 16h; | 246 7-((2-Methyl-l//-imidazol-l-yl)methyl)-5-(l-methyl-3-(tnfluoromethyl)-l//-pyrazol-4-yl)- 2-(4-phenylpyridin-3-yl)-3,4-dihydroisoquinolin-l(2//)-one To a solution of 7-((2-methyl-lH-imidazol-l-yl)methyl)-5-(l-methyl-3- (trifluoromethyl)-lH-pyrazol-4-yl)-3,4-dihydroisoquinolin-l(2H)-one (Intermediate 87, 15.0 mg, 38.5 miho, 1 equiv) in DMF (0.5 mL) was added 3-bromo-4-phenylpyridine (18.0 mg, 77.0 pmol, 2 equiv), Cul (9.4 mg,49.4 pmol, 1.3 equiv), and K2CO3 (10.6 mg, 77.0 pmol, 2 equiv). The mixture was stirred at 150 °C for 16 h. The mixture was cooled to ambient temperature, diluted with EtOAc and washed with saturated aqueous NH4Cl. The organic layer dried (Na2S04) and concentrated. The residue was purified by flash chromatography (Combi- flash Rf, DCM/MeOH = 0-10% gradient) to afford the title compound (8.0 mg, 0.039 mmol, 38% yield). NMR (400 MHz, Chloroform-^ d 8.64 (s, 1H), 8.63 (s, 1H), 8.08 (d, J = 1.6 Hz, 1H), 7.40 (m, 6H), 6.93 (m, 3H), 5.12 (s, 2H), 3.99 (s, 3H), 3.60 (m, 1H), 3.19 (m, 1H), 2.54 (m, 1H), 2.37 (s, 3H), 2.34 (m, 1H); LCMS: >95% 254 nm, MS (ES) 543.5 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; toluene for 24h; Reflux; | 3 <Synthesis of Intermediate 72-3> After dissolving 135.78g (478.27mmol) of Intermediate 72-1 and 69.98g (573.92mmol) of Intermediate 72-2 in 1.4L of toluene, 2M K2CO3717ml (1434.81mmol), EtOH 140ml, Pd(PPh3) 427.63g (23.91mmol) were added. And refluxed for 24 hours and stirred. After confirming the completion of the reaction, the water layer was removed and the solvent was distilled off. After the column, 72.77 g of the intermediate 72-3 was obtained in a yield of 65%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: tetrakis-(triphenylphosphine)-palladium; potassium carbonate / 1,2-dimethoxyethane; water monomer / 2 h / 130 °C / Microwave irradiation 2.1: Pearlman’s catalyst; hydrogen / tetrahydrofuran / 16 h / 20 °C 3.1: hydrogenchloride / methanol; ethyl acetate / 2 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 0.5 h / 20 °C 4.2: 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium tertiary butoxide / toluene / 6 h / 110 °C / Inert atmosphere 2.1: hydrogenchloride / methanol; ethyl acetate / 20 °C 3.1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 0.5 h / 20 °C 3.2: 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tetrakis-(triphenylphosphine)-palladium; potassium carbonate / 1,2-dimethoxyethane; water monomer / 2 h / 130 °C / Microwave irradiation 2: Pearlman’s catalyst; hydrogen / tetrahydrofuran / 16 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: tetrakis-(triphenylphosphine)-palladium; potassium carbonate / 1,2-dimethoxyethane; water monomer / 2 h / 130 °C / Microwave irradiation 2: Pearlman’s catalyst; hydrogen / tetrahydrofuran / 16 h / 20 °C 3: hydrogenchloride / methanol; ethyl acetate / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium tertiary butoxide / toluene / 6 h / 110 °C / Inert atmosphere 2: hydrogenchloride / methanol; ethyl acetate / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tetrakis-(triphenylphosphine)-palladium; potassium carbonate / 1,2-dimethoxyethane; water monomer / 2 h / 130 °C / Microwave irradiation 2: sodium hydroxide / water monomer; tetrahydrofuran; methanol / 2 h / 50 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: tetrakis-(triphenylphosphine)-palladium; potassium carbonate / 1,2-dimethoxyethane; water monomer / 2 h / 130 °C / Microwave irradiation 2: sodium hydroxide / water monomer; tetrahydrofuran; methanol / 2 h / 50 °C 3: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium tertiary butoxide / toluene / 6 h / 110 °C / Inert atmosphere 2: sodium hydroxide / water monomer; tetrahydrofuran; methanol / 2 h / 50 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium tertiary butoxide / toluene / 6 h / 110 °C / Inert atmosphere 2: sodium hydroxide / water monomer; tetrahydrofuran; methanol / 2 h / 50 °C 3: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In 1,2-dimethoxyethane; water monomer at 130℃; for 2h; Microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium tertiary butoxide In toluene at 110℃; for 6h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In 1,2-dimethoxyethane; water monomer at 130℃; for 2h; Microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
12% | With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; sodium tertiary butoxide In toluene at 110℃; for 6h; Inert atmosphere; |
Tags: 88345-89-5 synthesis path| 88345-89-5 SDS| 88345-89-5 COA| 88345-89-5 purity| 88345-89-5 application| 88345-89-5 NMR| 88345-89-5 COA| 88345-89-5 structure
[ 335642-99-4 ]
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[ 335642-99-4 ]
3-Bromo-4-(4-chlorophenyl)pyridine
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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.
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