[ CAS No. 89717-64-6 ] {[proInfo.proName]}

Name: 89717-64-6|4-Bromo-3-nitro-1H-pyrazole|97%
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Product Details of [ 89717-64-6 ]

CAS No. :	89717-64-6	MDL No. :	MFCD01114992
Formula :	C₃H₂BrN₃O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEQNDTYVEHMMMX-UHFFFAOYSA-N
M.W :	191.97	Pubchem ID :	606370
Synonyms :

Calculated chemistry of [ 89717-64-6 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.11
TPSA :	74.5 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.42
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	0.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.71 mg/ml ; 0.00892 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.14 mg/ml ; 0.00594 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	6.49 mg/ml ; 0.0338 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Safety of [ 89717-64-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 89717-64-6 ]

* 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 [ 89717-64-6 ]
Downstream synthetic route of [ 89717-64-6 ]

[ 89717-64-6 ] Synthesis Path-Upstream 1~1

1
[ 26621-44-3 ]
[ 89717-64-6 ]

Yield	Reaction Conditions	Operation in experiment
93%	at 20℃;	At room temperature, water (15 mL) was added to a mixture of 3-nitro-1H-pyrazole (48a) (1 g, 8.90 mmol) and NBS (1.73 g, 9.70 mmol), and the reaction was stirred overnight. After thin layer chromatography indicated the reaction was complete, the reaction solution was diluted with water, extracted with ethyl acetate, washed with saturated brine, dried over anhydrous sodium sulfate, concentrated under reduced pressure, and rotary evaporated to dryness, to afford compound (48b) (1.66 g, yield: 93percent, white solid). MS (ESI, m/z): 192 [M+H]⁺.
55%	With N-Bromosuccinimide In N,N-dimethyl-formamide at 90℃; Inert atmosphere	General procedure: Added to the reaction bottle 3-nitro -1H-pyrazole (5mmol), NBS (5.5mmol), adding 20mLDMF (N, N-dimethyl formamide), then heating to 90 °C, under the protection of nitrogen reaction sleepovers. After the reaction is complete, most of the DMF is removed by reduced pressure distillation, solid precipitating a large amount of water, filtering, 20 ml water washing, to obtain the target product solid after drying, light yellow solid. (Yield 87percent)

Reference： [1] Patent: EP3360878, 2018, A1, . Location in patent: Paragraph 0327; 0328
[2] Patent: CN105669558, 2016, A, . Location in patent: Paragraph 0057; 0058; 0059; 0060; 0061; 0062; 0063; 0064
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 1, p. 63 - 67
[4] Patent: EP1382603, 2004, A1, . Location in patent: Page 195; 196
[5] Chemical Biology and Drug Design, 2016, vol. 87, # 4, p. 569 - 574
[6] Journal of Medicinal Chemistry, 2017, vol. 60, # 16, p. 7029 - 7042

[ 89717-64-6 ] Synthesis Path-Downstream 1~14

1
[ 26621-44-3 ]
[ 89717-64-6 ]

Yield	Reaction Conditions	Operation in experiment
93%	With N-Bromosuccinimide; at 20℃;	At room temperature, water (15 mL) was added to a mixture of <strong>[26621-44-3]3-nitro-1H-pyrazole</strong> (48a) (1 g, 8.90 mmol) and NBS (1.73 g, 9.70 mmol), and the reaction was stirred overnight. After thin layer chromatography indicated the reaction was complete, the reaction solution was diluted with water, extracted with ethyl acetate, washed with saturated brine, dried over anhydrous sodium sulfate, concentrated under reduced pressure, and rotary evaporated to dryness, to afford compound (48b) (1.66 g, yield: 93%, white solid). MS (ESI, m/z): 192 [M+H]+.
55%	With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 90℃;Inert atmosphere;	General procedure: Added to the reaction bottle 3-nitro -1H-pyrazole (5mmol), NBS (5.5mmol), adding 20mLDMF (N, N-dimethyl formamide), then heating to 90 C, under the protection of nitrogen reaction sleepovers. After the reaction is complete, most of the DMF is removed by reduced pressure distillation, solid precipitating a large amount of water, filtering, 20 ml water washing, to obtain the target product solid after drying, light yellow solid. (Yield 87%)
		Production Example 405 4-Bromo-3-nitro-1-trityl-1H-pyrazole 1.42 ML bromine was added at room temperature to a mixture of 3.13 g <strong>[26621-44-3]3-nitro-1H-pyrazole</strong> (compound described in Janssen et al., J. Org. Chem., 36, 3081 (1971)) and 60 ML acetic acid, and the mixture was stirred for 6 hours.. Iced water was added to the reaction solution which was then neutralized with 5 N aqueous sodium hydroxide and an aqueous saturated ammonium chloride solution.. By adding ethyl acetate and water, the aqueous layer was separated.. The aqueous layer was saturated with common salt and extracted with ethyl acetate.. The combined organic layer was washed with an aqueous brine and then dried over anhydrous sodium sulfate.. The drying agent was filtered off, and the filtrate was evaporated. 5.41 g crude product of 4-bromo-<strong>[26621-44-3]3-nitro-1H-pyrazole</strong> was obtained as pale brown crystals.. From this compound, 11.05 g of the title compound was obtained as pale brown crystals by the same method as in Production Example 15.1H-NMR (CDCl3) delta: 7.10(m, 6H), 7.27-7.40(m, 9H), 7.46(s, 1H)

Reference： [1]Patent: EP3360878,2018,A1 .Location in patent: Paragraph 0327; 0328
[2]Patent: CN105669558,2016,A .Location in patent: Paragraph 0057; 0058; 0059; 0060; 0061; 0062; 0063; 0064
[3]Journal of the Chemical Society. Perkin transactions I,1984,p. 63 - 67
[4]Patent: EP1382603,2004,A1 .Location in patent: Page 195; 196
[5]Chemical Biology and Drug Design,2016,vol. 87,p. 569 - 574
[6]Journal of Medicinal Chemistry,2017,vol. 60,p. 7029 - 7042

2
[ 89717-64-6 ]
[ 77-78-1 ]
[ 89607-12-5 ]
[ 89607-11-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 63 - 67

3
3-nitro-4-pyrazolecarboxylic acid [ No CAS ]
[ 89717-64-6 ]

Reference： [1]Russian Chemical Bulletin,1993,vol. 42,p. 1552 - 1554
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1993,p. 1616 - 1618

4
[ 110-87-2 ]
[ 259209-20-6 ]
[ 89717-64-6 ]
[ 1354819-29-6 ]

Yield	Reaction Conditions	Operation in experiment
		To a mixture of <strong>[259209-20-6](5-fluoro-2-hydroxyphenyl)boronic acid</strong> (225 mg, 1 .44 mmol) and 4- bromo-3-nitro-1 -(tetrahydro-2H-pyran-2-yl)-1 H-pyrazole or 4-bromo-5-nitro-1 -(tetrahydro-2H-pyran-2-yl)-1 H-pyrazole (Preparation 22, 498 mg, 1 .80 mmol) in 1 ,2- dimethoxyethane (4.5 ml_) and 2 M solution of potassium carbonate in water (2.0 ml_) was added tetrakis(triphenylphosphine)palladium(0) (86.71 mg, 0.08 mmol). The mixture was sparged with argon (x 3) and heated at 80 °C for 4 hours. Additional 5- fluoro-2-hydroxyphenyl)boronic acid (56 mg) was added and the reaction mixture stirred with heating for 18 additional hours. The reaction mixture was cooled to ambient temperature, diluted with ethyl acetate, and filtered through diatomaceous earth. The layers were separated and the organic layer washed with water and brine, dried over anhydrous magnesium sulfate, filtered, then concentrated in vacuo. The residue was purified by automated silica gel flash chromatography (1 00percent hexanes to 50percent ethyl acetate in hexanes gradient elution) to afford the title compound as a light yellow solid (275 mg, 62percent).LCMS Rt = 1 .50 min MS m/z 306 [M-H]-

Reference： [1]Patent: WO2012/4706,2012,A2 .Location in patent: Page/Page column 64

5
[ 110-87-2 ]
[ 1354819-26-3 ]
[ 89717-64-6 ]
[ 1354819-27-4 ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of 2-hydroxy-5-(thfluoromethoxy)phenylboronic acid (Preparation 23, 20.5 g, 92.4 mmol) and 4-bromo-3-nitro-1 -(tetrahydro-2H-pyran-2-yl)-1 H-pyrazole or 4- bromo-5-nitro-1 -(tetrahydro-2H-pyran-2-yl)-1 H-pyrazole (Preparation 22, 22.7 g, 82.2 mmol) in 1 ,2-dimethoxyethane (300 ml_) and 2 M potassium carbonate in water (1 17 ml_, 212 mmol) was added tetrakis(triphenylphosphine)palladium(0) (5.0 g, 4.3 mmol). The solution was sparged with argon (x 3) and heated at 80 C for 8 hours. The reaction mixture was cooled to ambient temperature and the layers separated. The aqueous phase was washed with ethyl acetate (x 2). The combined organic phase was dried over anhydrous magnesium sulfate and concentrated in vacuo. The residue was purified by silica gel column chromatography (0 to 30% ethyl acetate in hexanes gradient elution) and concentrated in vacuo. Excess hexanes was added to the residue and the resulting solid was collected by filtration and dried in vacuo to afford the title compound as off white crystals (19.5 g).1H NMR (300 MHz, d6-DMSO): delta 1 .46-1 .78 (m, 3H), 1 .87-2.20 (m, 3H), 3.69 (m, 1 H), 3.97 (d, 1 H), 5.56 (d, 1 H), 6.93 (d, 1 H), 7.22 (d, 1 H), 7.31 (s, 1 H), 8.33 (s, 1 H), 10.19 (br s, 1 H).LCMS Rt = 1 .77 min MS m/z 372 [M-H]-

Reference： [1]Patent: WO2012/4706,2012,A2 .Location in patent: Page/Page column 62

6
[ 89717-64-6 ]
[ 1423-26-3 ]
[ 1380348-65-1 ]

Yield	Reaction Conditions	Operation in experiment
75%	With pyridine;copper diacetate; In tetrahydrofuran; for 42h;	Example 7(5S)-5-Amino-7-hvdroxy-2-[3-(trifluoromethyl)phenyll-2,4,5J-tetrahydro-6/-/-pyrazolo[3,4- iblPyridin-6-one, HCI salt (7) 7Step 1 . Synthesis of 4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyll-1 /-/-pyrazole (C56). Pyridine (99%, 0.512 mL, 6.27 mmol) and [3-(trifluoromethyl)phenyl]boronic acid (649 mg, 3.42 mmol) were added to a solution of 4-bromo-3-nitro-1 /-/-pyrazole (596.6 mg, 3.108 mmol) in tetrahydrofuran (9 mL); copper(ll) acetate (99%, 855 mg, 4.66 mmol) was then added, and the reaction was stirred for 42 hours. The reaction mixture was filtered through Celite and concentrated in vacuo, then partitioned between EtOAc (5 mL) and water (5 mL). The aqueous layer was extracted with EtOAc (3 x 5 mL), and the combined organic layers were washed with water (5 mL) and dried over sodium sulfate. After filtration and removal of solvent under reduced pressure, the residue was purified via silica gel chromatography (Gradient: 0% to 20% EtOAc in heptane) to provide C56. The regiochemistry of C56 was assigned based on NOE experiments. Yield: 779 mg, 2.32 mmol, 75%. GCMS m/z 335, 337 (M+). H NMR (400 MHz, CDCI3) delta 7.68-7.76 (m, 2H), 7.94-7.98 (m, 1 H), 7.99-8.01 (m, 1 H), 8.14 (s, 1 H

Reference： [1]Patent: WO2012/73143,2012,A1 .Location in patent: Page/Page column 62

7
[ 89717-64-6 ]
[ 85117-99-3 ]
4-bromo-1-(2,5-difluorobenzyl)-3-nitro-1H-pyrazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92%	With tetrabutylammomium bromide; potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 1h;	To a 50 ml reaction flask by adding 3-nitro-4-bromo -1H-pyrazole (8.9mmol), 2,5-difluorobenzylbromide (9.7mmol), potassium carbonate (26.7mmol) and a catalytic amount tetrabutyl ammonium bromide, adding 20mLN, N-dimethyl formamide, stirring at room temperature 1h. After the reaction is complete the reaction liquid 10 ml water, precipitating a large amount of white solid, filtering, the solid dried to obtain the yellow solid is the product. (Yield 92%)

Reference： [1]Patent: CN105669558,2016,A .Location in patent: Paragraph 0069; 0070; 0071; 0072
[2]Chemical Biology and Drug Design,2016,vol. 87,p. 569 - 574

8
[ 110-87-2 ]
[ 89717-64-6 ]
[ 1235407-33-6 ]

Yield	Reaction Conditions	Operation in experiment
92.07%	With trifluoroacetic acid; In toluene; at 110℃; for 4h;	To a stirred solution of 4-bromo-3 -nitro- lH-pyrazole (5 g, 26.17 mmol), 3, 4-dihydro-2H-pyran (2.41 g, 28.79 mmol) in toluene (50 mL) and TFA (0.289 g, 2.61 mmol) was added and stirred at 1 10 C for 4 h. Progress of the reaction was monitored by TLC. Upon completion the reaction mixture was diluted with ethyl acetate and saturated sodium bicarbonate and organic layer separated. The combined organic layers were dried over anhydrous sodium sulfate and concentrated under reduced pressure. The crude compound was purified by column chromatography to afford the title compound (6.62 g, 92.07%)

Reference： [1]Patent: WO2016/44666,2016,A1 .Location in patent: Paragraph 0388; 0389
[2]Journal of Medicinal Chemistry,2017,vol. 60,p. 7029 - 7042

9
[ 89717-64-6 ]
[ 98-80-6 ]
4-bromo-3-nitro-1-phenyl-1H-pyrazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%	With pyridine; oxygen; copper diacetate; In tetrahydrofuran; at 40℃;	To a solution of 4-bromo-3- nitro-lH-pyrazole (1.5 g, 7.8 mmol) in anhydrous THF (50 mL) was added phenylboronic acid (0.95 g, 7.8 mmol), copper(II) acetate (2.1 g, 11.7 mmol) and pyridine (2.5 g, 31.2 mmol. The mixture was stirred overnight at 40C under oxygen atmosphere. After removing the insolubles by filtration, the filtrate was diluted with EtOAc (50 mL), washed with water (50 mL) and brine (50 mL), dried over a2S04, filtered and concentrated in vacuo to obtain a residue which was purified by silica gel chromatography (eluting with hexane/EtOAc = 1/1) to afford 4-bromo-3-nitro-l -phenyl- lH-pyrazole as a yellow solid (2.0 g, Yield: 95%). ESI- LCMS (m/z): 268.0 [M+l]

Reference： [1]Patent: WO2016/44666,2016,A1 .Location in patent: Paragraph 0592; 0593

10
[ 100-39-0 ]
[ 89717-64-6 ]
1-benzyl-4-bromo-3-nitro-1H-pyrazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 12h;	To a solution of 4-bromo-3- nitro-lH-pyrazole (1.3 g, 6.8 mmol) in DMF (15 mL) was added benzyl bromide (1.72 g, 10.1 mmol) and K2CO3 (1.86 g, 13.5 mmol) at room temperature. The reaction mixture was stirred at 80 C for 12 h. After cooling down to room temperature, the mixture was diluted with water (40 mL) and extracted with EtOAc (40 mL x 2). The combined organic layers were washed with water (30 mL) and brine (30 mL), dried over Na2S04, filtered and concentrated. The residue was purified by silica gel chromatography (eluted with petroleum ether/EtOAc from 0% to 20%) to give the l-benzyl-4-bromo-3-nitro-lH-pyrazole (1.5 g, Yield: 78%) as a yellow solid. ESI-LCMS (m/z): 282.0 [M+1]; 1HNMR (400 MHz, CD3OD): delta 8.05 (s, 1H), 7.43-7.32 (m, 5H), 5.41 (s, 2H) ppm

Reference： [1]Patent: WO2016/44666,2016,A1 .Location in patent: Paragraph 0559; 0560

11
[ 110-87-2 ]
[ 89717-64-6 ]
[ 1235407-34-7 ]

Yield	Reaction Conditions	Operation in experiment
81%	With trifluoroacetic acid In toluene at 100℃; for 16h;	118.1 4-Bromo-5-nitro-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole To a mixture of 4-bromo-5-nitro-1H-pyrazole (5 g, 26.0 mmol) and dihydropyran (3.32 g, 39.1 mmol) in toluene (80 mL) was added trifluoroacetic acid (0.5 mL). The reaction mixture was stirred at 100°C for 16 hours, cooled down and concentrated. The residue was purified by chromatography (eluting with 0-30% EtOAc in petroleum ether) to afford the desired compound as white solid (6.5 g, 81%).

Reference： [1]Current Patent Assignee: ROCHE HOLDING AG; XENON PHARMACEUTICALS INC - WO2017/58821, 2017, A1 Location in patent: Page/Page column 247

12
[ 89717-64-6 ]
[ 158626-15-4 ]
6-((4-bromo-3-nitro-1H-pyrazol-1-yl)methyl)nicotinonitrile [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 9769 - 9789

13
[ 89717-64-6 ]
[ 98-59-9 ]
4-bromo-3-nitro-1-tosyl-1H-pyrazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	With pyridine; In dichloromethane; at 20℃; for 3h;	At room temperature, compound (48b) (500 mg, 2.60 mmol), p-toluene sulfonyl chloride (595 mg, 3.10 mmol) and dichloromethane (10 mL) were added to a round bottom flask, pyridine (1.3 mL) was then dropwise added, and the reaction was performed for 3 h. After thin layer chromatography indicated the reaction was complete, the reaction solution was quenched with a saturated solution of sodium bicarbonate, extracted with dichloromethane, washed with an aqueous solution of sodium chloride, dried over anhydrous sodium sulfate, concentrated under reduced pressure, and rotary evaporated to dryness, to afford compound (48c) (652 mg, yield: 73%, white solid). MS (ESI, m/z): 346 [M+H]+.

Reference： [1]Patent: EP3360878,2018,A1 .Location in patent: Paragraph 0327; 0329

14
[ 89717-64-6 ]
[ 77-78-1 ]
[ 89607-12-5 ]

Yield	Reaction Conditions	Operation in experiment
65%	With potassium hydroxide In water at 20℃; for 16h;	A56.1 Step 1: Synthesis of 4-bromo-1-methyl-3-nitro-1H-pyrazole (Intermediate 153) In a dry 250 ml round bottom flask were added 4-bromo-3-nitro-1H-pyrazole (6.0 g, 31.25 mmol) and potassium hydroxide (3.6 g, 89.25 mmol) at room temperature, water (60 mL) and dimethyl sulfate (3938 mg, 31.25 mmol). The reaction was stirred at room temperature for 16 hours. Filter, wash the filter cake with ethanol/water(50ml/50ml), the filter cake was dried to obtain the product 4-bromo-1-methyl-3-nitro-1H-pyrazole 153 (4.2 g, brown powder), yield: 65.0%,

Reference： [1]Current Patent Assignee: CHINESE ACADEMY OF SCIENCES; SHANGHAI HAIHE PHARMACEUTICAL CO LTD; SHANGHAI HAIHE MEDICINE RES AND DEVELOPMENT; Shanghai Institute of Materia Medica (in: CAS) - CN112625036, 2021, A Location in patent: Paragraph 0838-0843; 1007-1011

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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

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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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. 89717-64-6 ] {[proInfo.proName]}

Quality Control of [ 89717-64-6 ]

Related Doc. of [ 89717-64-6 ]

Product Details of [ 89717-64-6 ]

Calculated chemistry of [ 89717-64-6 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 89717-64-6 ]

[ 89717-64-6 ] Synthesis Path-Upstream 1~1

[ 89717-64-6 ] Synthesis Path-Downstream 1~14

Related Functional Groups of [ 89717-64-6 ]

Bromides

Nitroes

Related Parent Nucleus of [ 89717-64-6 ]

Pyrazoles

Precautionary Statements-General

Prevention

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Physical hazards

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[ 89717-64-6 ]

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[ 89717-64-6 ]