[ CAS No. 1053655-66-5 ] {[proInfo.proName]}

Name: 1053655-66-5|7-Bromo-[1,2,4]triazolo[1,5-a]pyridine|97%
Brand: Ambeed
SKU: A233350
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Quality Control of [ 1053655-66-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 1053655-66-5 ]

CAS No. :	1053655-66-5	MDL No. :	MFCD10699200
Formula :	C₆H₄BrN₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGJYOOVSVQHZPL-UHFFFAOYSA-N
M.W :	198.02	Pubchem ID :	37818533
Synonyms :

Calculated chemistry of [ 1053655-66-5 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.69
TPSA :	30.19 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.453 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (Ali) :	-1.68
Solubility :	4.14 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.533 mg/ml ; 0.00269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Safety of [ 1053655-66-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1053655-66-5 ]

* 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.

Upstream synthesis route of [ 1053655-66-5 ]
Downstream synthetic route of [ 1053655-66-5 ]

[ 1053655-66-5 ] Synthesis Path-Upstream 1~2

1
[ 64-18-6 ]
[ 1202704-61-7 ]
[ 1053655-66-5 ]

Yield	Reaction Conditions	Operation in experiment
84%	Stage #1: With hydrogenchloride In water for 15 h; Reflux Stage #2: With sodium hydrogencarbonate In water	To compound 18 in 98percent formic acid (12 mL) and water (3 mL), concentrated hydrochloric acid (3 mL) was added and the solution was heated at reflux for 15 hours. Then, the reaction mixture was concentrated under reduced pressure to reduce the volume by half, neutralized with aqueous NaHCO₃and extracted with methanol-chloroform (1:9). After washing with water and drying, the solvent was evaporated. The residue was recrystallized from hexane-chloroform to afford 3.313 g of compound 19 as colorless needle-like crystal. The recrystallization mother liquid was purified by column chromatography (methanol-chloroform (1:19)). Recrystallization from hexane-chloroform afforded 977 mg of compound 19 as colorless needle-like crystal. Total: 4.290 g (84percent).Compound 19: as colorless needle-like crystal mp: 108-108.5° C. (Hexane-CHCl₃);1H-NMR (300 MHz, CDCl₃) 7.15 (dd, 7, 2, 1H), 7.97 (d, 2, 1H), 8.34 (s, 1H), 8.48 (d, 7, 1H);LRMS m/z 197, 199 (M⁺, 100, 97), 156, 158 (10, 11), 91(42), 64 (74).

Reference： [1] Patent: US2011/98471, 2011, A1, . Location in patent: Page/Page column 59-60

2
[ 84249-14-9 ]
[ 1053655-66-5 ]

Reference： [1] Patent: US2011/98471, 2011, A1,

[ 1053655-66-5 ] Synthesis Path-Downstream 1~10

1
[ 121-43-7 ]
[ 1053655-66-5 ]
[ 1201643-69-7 ]

Yield	Reaction Conditions	Operation in experiment
55%	With tert.-butyl lithium; In tetrahydrofuran; hexane; toluene; at -78 - -15℃;	To the solution of compound 6-bromo-[l,2,4]triazolo[l,5-a]pyridine (0.2 g, 1 mmol), trimethyl borate (0.12g , 1.2 mmol) in toluene and THF (50 mL,V/V=4:l) was added /-BuLi (1.2 mL, 1.2 mmol, 1.0 M in hexane) at -780C. The reaction mixture was stirred for 1 h at -780C, then the reaction mixture was warmed to -150C and quenched with 2 N HCl (1 mL, 2 mol). The mixture was concentrated. Purification by chromatography (MeOH: DCM = 1 : 10) afforded [l,2,4]triazolo[l,5-a]pyridin-6-ylboronic acid (O. lOg, 55%) as light yellow solid. MS (m/z) (Mf+H): 164.

Reference： [1]Patent: WO2009/155527,2009,A2 .Location in patent: Page/Page column 133

2
[ 1053655-66-5 ]
[ 73183-34-3 ]
[ 1210048-18-2 ]

Yield	Reaction Conditions	Operation in experiment
		Under an argon atmosphere, 277 mg (0.303 mmol) of tris-(dibenzylidene-acetone)-dipalladium(0) and 204 mg (0.727 mmol) of tricyclohexylphosphine were dissolved in 30 ml dioxane. It was stirred for 30 min at room temperature. Then 1411 mg (5.555 mmol) of 4,4,4'4'5,5,5'5'-octamethyl- 2,2'-bi-l,3,2-dioxaborolan, 1000 mg (5.050 mmol) of the compound from example 102A and743 mg (7.575 mmol) potassium acetate were added and the mixture was stirred overnight at 800C.After cooling, the reaction mixture was concentrated in a rotary evaporator, taken up in dichloromethane and filtered on Celite. The filtrate was concentrated in a rotary evaporator at reduced pressure and dried under high vacuum. We obtained 2415 mg of the raw product (purity 58% according to GC-MS), which was used in the next experiment without further purification.GC-MS (method 6): R, = 6.33 min; MS (EIpos): m/z = 245 [M]+.

Reference： [1]Patent: WO2010/20363,2010,A1 .Location in patent: Page/Page column 124-125

3
N-(4-bromopyridin-2-yl)-N'-hydroxyimidoformamide hydrochloride [ No CAS ]
[ 1053655-66-5 ]

Yield	Reaction Conditions	Operation in experiment
76%		4.00 g (15.176 mmol) of the compound from example 101 A was suspended in 60 ml THF. It was cooled on an ice bath and 3.51 g (16.694 mmol) of trifluoroacetic anhydride was dropwise added within 10 min, so that the internal temperature did not exceed 200C. The ice bath was removed and the reaction mixture was stirred overnight at room temperature. §§00 ml of saturated aqueous sodium hydrogen carbonate solution was added and it was extracted three times with tert- butylmethyl ether. The combined organic phases were washed with saturated aqueous sodium hydrogen carbonate solution, dried over sodium sulfate and concentrated in a rotary evaporator. We obtained 2.85 g (76% of theor.) of the target compound at a purity of 80% according to LC- MS. For analytical purposes a small amount was purified by preparative HPLC (eluent: acetonitrile/water, gradient 10:90 ? 90:10).LC-MS (method 4) R, = 0.61 min; MS (EIpos): m/z = 198 [M+H]+.1H-NMR (400 MHz, DMSO-D6): delta [ppm] = 7.39 (dd, IH), 8.23-8.25 (m, IH), 8.54 (s, IH), 8.94 (d, IH).

Reference： [1]Patent: WO2010/20363,2010,A1 .Location in patent: Page/Page column 124

4
[ 64-18-6 ]
[ 1202704-61-7 ]
[ 1053655-66-5 ]

Yield	Reaction Conditions	Operation in experiment
84%		To compound 18 in 98% formic acid (12 mL) and water (3 mL), concentrated hydrochloric acid (3 mL) was added and the solution was heated at reflux for 15 hours. Then, the reaction mixture was concentrated under reduced pressure to reduce the volume by half, neutralized with aqueous NaHCO3 and extracted with methanol-chloroform (1:9). After washing with water and drying, the solvent was evaporated. The residue was recrystallized from hexane-chloroform to afford 3.313 g of compound 19 as colorless needle-like crystal. The recrystallization mother liquid was purified by column chromatography (methanol-chloroform (1:19)). Recrystallization from hexane-chloroform afforded 977 mg of compound 19 as colorless needle-like crystal. Total: 4.290 g (84%).Compound 19: as colorless needle-like crystal mp: 108-108.5 C. (Hexane-CHCl3);1H-NMR (300 MHz, CDCl3) 7.15 (dd, 7, 2, 1H), 7.97 (d, 2, 1H), 8.34 (s, 1H), 8.48 (d, 7, 1H);LRMS m/z 197, 199 (M+, 100, 97), 156, 158 (10, 11), 91(42), 64 (74).

Reference： [1]Patent: US2011/98471,2011,A1 .Location in patent: Page/Page column 59-60

5
[ 700370-33-8 ]
[ 1053655-66-5 ]
[ 1202701-61-8 ]

Yield	Reaction Conditions	Operation in experiment
67%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 90 - 100℃; for 1.5h;	To boronic acid ester compound having triazole side chain (23, 3.82 g) and 7-bromotriazolopyridine compound (19, 2.32 g) in dioxane (80 mL) and water (20 mL), Na2CO3 (3.59 g) and Pd(Ph3P)4 (1.19 g) were added and heated at 90 C. to 100 C. for 1.5 hours. The solvent was removed under reduced pressure to reduce the volume by half, and water was added. After the resulting precipitation was filtered, 2.51 g of colorless compound 26 was precipitated from ethanol-chloroform (67%).Compound 26: 1H-NMR (300 MHz, DMSO-d6) 3.97 (dd, 9.5, 5.5, 1H), 4.30 (dd, 9.5, 9.5, 1H), 4.86 (d, 5, 2H), 4.86 (ddt, 9.5, 5.5, 5, 1H), 7.37-7.46 (m, 2H), 7.60 (dd, 14, 2, 1H), 7.77 (dd, 9, 9, 1H), 7.77 (d, 1, 1H), 8.01 (br d, 1, 1H), 8.18 (d, 1, 1H), 8.54 (s, 1H), 9.02 (d, 7, 1H);LRMS m/z 379 (M+, 11), 335 (15), 306 (7), 266 (13), 228 (13), 158 (12), 108 (30), 53 (100).

Reference： [1]Patent: US2011/98471,2011,A1 .Location in patent: Page/Page column 62

6
[ 84249-14-9 ]
[ 1053655-66-5 ]

Reference： [1]Patent: US2011/98471,2011,A1

7
[ 1053655-66-5 ]
(S)-(N-3-(3-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl)-2-oxo-5-oxazolidinyl)methylacetamide [ No CAS ]
[ 1202701-54-9 ]

Reference： [1]ACS Medicinal Chemistry Letters,2013,vol. 4,p. 1074 - 1078

8
[ 1053655-66-5 ]
(R)-3-(3-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl)-5-([1,2,3]triazol-1-yl)methyloxazolidin-2-one [ No CAS ]
[ 1202701-61-8 ]

Reference： [1]ACS Medicinal Chemistry Letters,2013,vol. 4,p. 1074 - 1078

9
[ 4248-19-5 ]
[ 1053655-66-5 ]
tert-butyl [1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; dicyclohexyl(2′,4′,6′-tri-isopropyl-3,6-dimethoxy-[1,1′-biphenyl]-2-yl)phosphane; Cs₂CO₃ In 1,4-dioxane at 100℃; for 3h; Inert atmosphere;	tert-butyl (2-(3-hydroxyoxetan-3-yl)pyridin-4-yl)carbamate(42) General procedure: A mixture of 41 (1.1 g, 4.78 mmol), BocNH2 (0.62 g, 5.26 mmol), Pd2(dba)3 (0. 044 g, 0.048 mmol), Brettphos (0. 051 g, 0.096 mmol) and Cs2CO3(4.67 g, 14.34 mmol) in dry 1,4-dioxane(50 ml) was stirred under nitrogen at 100 °C for 3 h. After completion, the reaction was quenched with saturated aqueous NH4Cl and extracted with EtOAc. The organic layers were combined and dried over anhydrous Na2SO4. After removal of the solvent, the residue was purified by a silica gel column chromatography to give compound 42 (0.78 g, 62%).
82%	With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; dicyclohexyl(2′,4′,6′-tri-isopropyl-3,6-dimethoxy-[1,1′-biphenyl]-2-yl)phosphane; Cs₂CO₃ In 1,4-dioxane at 100℃; for 3h; Inert atmosphere;	tert-butyl (2-(3-hydroxyoxetan-3-yl)pyridin-4-yl)carbamate(42) General procedure: A mixture of 41 (1.1 g, 4.78 mmol), BocNH2 (0.62 g, 5.26 mmol), Pd2(dba)3 (0. 044 g, 0.048 mmol), Brettphos (0. 051 g, 0.096 mmol) and Cs2CO3(4.67 g, 14.34 mmol) in dry 1,4-dioxane(50 ml) was stirred under nitrogen at 100 °C for 3 h. After completion, the reaction was quenched with saturated aqueous NH4Cl and extracted with EtOAc. The organic layers were combined and dried over anhydrous Na2SO4. After removal of the solvent, the residue was purified by a silica gel column chromatography to give compound 42 (0.78 g, 62%).
77%	With palladium diacetate; Cs₂CO₃; dicyclohexyl(2’,4’,6’-triisopropyl-[ 1,1’-bi-phenyl]-2-yl)phosphane In 1,4-dioxane at 100℃; for 15h; Inert atmosphere;	6.1A Example 6.1 A tert- Butyl [ 1 ,2,4]triazolo [1,5 -a]pyridin-7 -ylcarbamate A mixture of 7-bromo[l,2,4]triazolo[l,5-a]pyridine (18.5 g, 93.4 mmol, 1.0 eq.), tert- butyl carbamate (16.42 g, 140.1 mmol, 1.5 eq.), palladium(II) acetate (2.10 g, 9.3 mmol, 0.1 eq.), 2- dicyclohexyl-phosphino-2', 4', 6'-triisopropyl- 1,1 '-biphenyl (13.36 g, 28.0 mmol, 0.3 eq.) and caesium carbonate (60.88 g, 186.8 mmol, 2.0 eq.) in 1,4-dioxane (930 ml) was purged with nitrogen gas for 10 min. The reaction mixture was heated to 100°C for 15 h, cooled to RT and fdtered through Celite. The fdtrate was concentrated. The residue was purified by column chromatography (silica gel, eluent: petroleum ether / ethyl acetate 1 :3). Yield: 17.0 g (77% of theory). Tl-NMR (400 MHz, DMSO-tZ): d [ppm] = 9.99 (s, 1H), 8.77 (d, 1H), 8.30 (s, 1H), 7.87 (s, 1H), 7.19-7.12 (m, 1H), 1.49 (s, 9H).

77%	With palladium diacetate; Cs₂CO₃; dicyclohexyl(2’,4’,6’-triisopropyl-[ 1,1’-bi-phenyl]-2-yl)phosphane In 1,4-dioxane at 100℃; for 15h; Inert atmosphere;	7.1A Example 7.1 A tert- Butyl [ 1 ,2,4]triazolo [1,5 -a]pyridin-7 -ylcarbamate A mixture of 7-bromo[l,2,4]triazolo[l,5-a]pyridine (18.5 g, 93.4 mmol, 1.0 eq.), tert- butyl carbamate (16.42 g, 140.1 mmol, 1.5 eq.), palladium(II) acetate (2.10 g, 9.3 mmol, 0.1 eq.), 2- dicyclohexyl-phosphino-2',4',6'-triisopropyl-l,r-biphenyl (13.4 g, 28.0 mmol, 0.3 eq.) and caesium carbonate (60.9 g, 186.8 mmol, 2.0 eq.) in 1,4-dioxane (930 ml) was purged with nitrogen gas for 10 min. The reaction mixture was heated to 100°C for 15 h, cooled to RT and fdtered through Celite. The fdtrate was concentrated. The residue was purified by column chromatography (silica gel, eluent: petroleum ether / ethyl acetate 1 :3). Yield: 17.0 g (77% of theory). -NMR (400 MHz, DMSO-t/e): d [ppm] = 9.99 (s, 1H), 8.77 (d, 1H), 8.30 (s, 1H), 7.87 (s, 1H), 7.19-7.12 (m, 1H), 1.49 (s, 9H).
780 mg	With [(2-di-tert-butylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)-2-(2’-amino-1,1‘-biphenyl)] palladium(II) methanesulfonate; sodium tertiary butoxide In toluene at 100℃; for 2h;	13.a [1,2,4]Triazolo[1,5-a]pyridine-7-amine 2hydrochloride a) A solution of 7-bromo[1,2,4]triazolo[1,5-a]pyridine (975 mg), tert-butyl carbamate (865 mg), sodium t-butoxide(710 mg), [(2-di-tert-butylphosphino-2’,4’,6’-triisopropylbiphenyl)-2-(2’-amino-1,1’-biphenyl)]palladium(II) methanesulfonate(196 mg) in toluene (33 mL) was stirred at 100°C for 2 hours. To the reaction mixture was added water,and the mixture was extracted with a mixed solvent of chloroform and ethanol (3:1). The organic layer was washedwith brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was purifiedby amino silica gel column chromatography (solvent; hexane:ethyl acetate = 75:25, and then ethyl acetate) to obtainthe titled compound 9A (780 mg) .1H-NMR (400 MHz, CDCl3) δ: 8.43 (d, J = 7.3 Hz, 1H), 8.23 (s, 1H), 7.70 (d, J = 2.4 Hz, 1H), 7.18 (dd, J = 7.3, 2.4Hz, 1H), 6.79 (s, 1H), 1.52 (s, 9H).

Reference： [1]Wang, Hai; Wang, Xiaowei; Wang, Zhenwei; Yu, Zhuangzhuang; Zhang, Yan; Zhao, Liwen [Bioorganic and Medicinal Chemistry Letters, 2022, vol. 61]
[2]Wang, Hai; Wang, Xiaowei; Wang, Zhenwei; Yu, Zhuangzhuang; Zhang, Yan; Zhao, Liwen [Bioorganic and Medicinal Chemistry Letters, 2022, vol. 61]
[3]Current Patent Assignee: BAYER AG - WO2020/127504, 2020, A1 Location in patent: Page/Page column 157-158
[4]Current Patent Assignee: BAYER AG - WO2020/127508, 2020, A1 Location in patent: Page/Page column 146
[5]Current Patent Assignee: Sumitomo Pharma (in: Sumitomo Chemical); Sumitomo Chemical (w/o Dongwoo Fine-Chem); SUMITOMO CHEMICAL COMPANY LIMITED - EP3828174, 2021, A1 Location in patent: Paragraph 0154

10
[ 1053655-66-5 ]
[ 6258-60-2 ]
7-[[(4-methoxyphenyl)methyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
87%	With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In toluene at 100℃; for 3h;	s49.1 Step 1: Synthesis of 7-[[(4-methoxyphenyl)methyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyridine. To a mixture of 7-bromo-[1,2,4]triazolo[1,5-a]pyridine (5.0 g, 25.25 mmol) in toluene (25.0 mL) was added (4-methoxyphenyl)methanethiol (3.9 g, 25.25 mmol), DIEA (6.5 g, 50.50 mmol), XantPhos (1.5 g, 2.53 mmol) and Pd2(dba)3 (1.1 g, 1.26 mmol) at room temperature. The resulting mixture was stirred at 100 ^ for 3 h. After the reaction was completed, the resulting mixture was diluted with H2O and extracted with ethyl acetate. The combined organic layer was washed with brine, dried over anhydrous sodium sulfate and filtered. The filtrate was concentrated under reduced pressure. The residue was purified by flash column chromatography with petroleum ether/EtOAc (1/10, v/v) to afford 7-[[(4-methoxyphenyl)methyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyridine (6.0 g, 87%) as an orange solid. LCMS (ESI, m/z): [M+H]+ = 272.1.
87%	With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In toluene at 100℃; for 3h;	s49.1 Step 1: Synthesis of 7-[[(4-methoxyphenyl)methyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyridine. To a mixture of 7-bromo-[1,2,4]triazolo[1,5-a]pyridine (5.0 g, 25.25 mmol) in toluene (25.0 mL) was added (4-methoxyphenyl)methanethiol (3.9 g, 25.25 mmol), DIEA (6.5 g, 50.50 mmol), XantPhos (1.5 g, 2.53 mmol) and Pd2(dba)3 (1.1 g, 1.26 mmol) at room temperature. The resulting mixture was stirred at 100 ^ for 3 h. After the reaction was completed, the resulting mixture was diluted with H2O and extracted with ethyl acetate. The combined organic layer was washed with brine, dried over anhydrous sodium sulfate and filtered. The filtrate was concentrated under reduced pressure. The residue was purified by flash column chromatography with petroleum ether/EtOAc (1/10, v/v) to afford 7-[[(4-methoxyphenyl)methyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyridine (6.0 g, 87%) as an orange solid. LCMS (ESI, m/z): [M+H]+ = 272.1.

Reference： [1]Current Patent Assignee: ENLIVEN THERAPEUTICS - WO2022/6386, 2022, A1 Location in patent: Paragraph 0687-0688
[2]Current Patent Assignee: ENLIVEN THERAPEUTICS - WO2022/6386, 2022, A1 Location in patent: Paragraph 0687-0688

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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

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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

[ CAS No. 1053655-66-5 ] {[proInfo.proName]}

Quality Control of [ 1053655-66-5 ]

Related Doc. of [ 1053655-66-5 ]

Product Details of [ 1053655-66-5 ]

Calculated chemistry of [ 1053655-66-5 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1053655-66-5 ]

Application In Synthesis of [ 1053655-66-5 ]

[ 1053655-66-5 ] Synthesis Path-Upstream 1~2

[ 1053655-66-5 ] Synthesis Path-Downstream 1~10

Related Functional Groups of [ 1053655-66-5 ]

Bromides

Related Parent Nucleus of [ 1053655-66-5 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 1053655-66-5 ]

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[ 1053655-66-5 ]