[ CAS No. 3921-01-5 ] {[proInfo.proName]}

Name: 3921-01-5|2,4-Dibromopyrimidine|95%
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Quality Control of [ 3921-01-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 3921-01-5 ]

Product Details of [ 3921-01-5 ]

CAS No. :	3921-01-5	MDL No. :	MFCD06798232
Formula :	C₄H₂Br₂N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOEHEEBFRCAFGC-UHFFFAOYSA-N
M.W :	237.88	Pubchem ID :	14976301
Synonyms :

Calculated chemistry of [ 3921-01-5 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.43
TPSA :	25.78 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.123 mg/ml ; 0.000516 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.889 mg/ml ; 0.00374 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.103 mg/ml ; 0.000434 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Safety of [ 3921-01-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 3921-01-5 ]

* 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 [ 3921-01-5 ]
Downstream synthetic route of [ 3921-01-5 ]

[ 3921-01-5 ] Synthesis Path-Upstream 1~4

1
[ 66-22-8 ]
[ 3921-01-5 ]

Yield	Reaction Conditions	Operation in experiment
78.5%	at 125℃; for 2 h;	A mixture of phosphorus oxybromide (40.13 g, 0.14 mol) and uracil (3 g, 0.027 mol) was stirred at 125 ° C for 2 hours. The reaction was allowed to cool to room temperature and the reaction mixture was slowly poured into 500 g of ice water and washed with solid sodium bicarbonate Neutralization reaction. The aqueous phase is extracted twice with 150 ml of methylene chloride. The organic phase was dried and dried under reduced pressure to give 6.2 g of crude product,The crude product was then purified on a flash silica gel column to give 5 g of a white solid (yield: 78.5percent).

Reference： [1] Patent: CN106632077, 2017, A, . Location in patent: Paragraph 0017; 0018; 0019; 0025; 0026; 0027; 0032-0034
[2] Journal of Heterocyclic Chemistry, 2005, vol. 42, # 4, p. 509 - 513
[3] Journal of Heterocyclic Chemistry, 1995, vol. 32, # 4, p. 1159 - 1163

2
[ 4595-60-2 ]
[ 3921-01-5 ]

Reference： [1] Organic Letters, 2008, vol. 10, # 12, p. 2497 - 2500

3
[ 3934-20-1 ]
[ 3921-01-5 ]

Reference： [1] Journal of Organic Chemistry, 2001, vol. 66, # 21, p. 7125 - 7128

4
[ 110-91-8 ]
[ 3921-01-5 ]
[ 663194-10-3 ]
[ 1209459-32-4 ]

Yield	Reaction Conditions	Operation in experiment
19%	Stage #1: With potassium carbonate In tetrahydrofuran at 20℃; for 0.0833333 h; Stage #2: at 20℃;	2,4-dibromopyrimidine (438.4mg, 1.84mmol) and potassium carbonate (1.27g, 9.21mmol) in tetrahydrofuran (10mL) were added together and stirred at room temperature for 5min. Morpholine (174.8μL, 2.03mmol) was then added dropwise and the solution continued to stir at room temperature for 5h. The reaction mixture was filtered and the filtrate was collected and then concentrated under reduced pressure. The products were purified by silica column chromatography in hexanes and ethyl acetate to afford 28a and 28b in 19percent and 66percent yields, respectively. (0070) 4-(4-bromopyrimidin-2-yl)morpholine (28a). (White solid, Yield: 19percent). ¹H NMR (500MHz, CDCl₃) δ ppm 3.74–3.77 (m, 4H) 3.79–3.83 (m, 4H) 6.70 (d, J=4.88Hz, 1H) 8.05 (d, J=4.88Hz, 1H). LCMS found 246.0, [M+H]⁺. (0071) 4-(2-bromopyrimidin-4-yl)morpholine (28b). (White solid, Yield: 66percent) ¹H NMR (500MHz, CDCl₃) δ ppm 3.66 (br. s., 4H) 3.76–3.83 (m, 4H) 6.43 (d, J=6.35Hz, 1H) 8.02 (d, J=6.35Hz, 1H). LCMS found 246.0, [M+H]⁺.

Reference： [1] European Journal of Medicinal Chemistry, 2017, vol. 141, p. 446 - 459

[ 3921-01-5 ] Synthesis Path-Downstream 1~21

1
[ 66-22-8 ]
[ 3921-01-5 ]

Yield	Reaction Conditions	Operation in experiment
78.5%	With phosphorus(V) oxybromide; at 125℃; for 2h;	A mixture of phosphorus oxybromide (40.13 g, 0.14 mol) and uracil (3 g, 0.027 mol) was stirred at 125 C for 2 hours. The reaction was allowed to cool to room temperature and the reaction mixture was slowly poured into 500 g of ice water and washed with solid sodium bicarbonate Neutralization reaction. The aqueous phase is extracted twice with 150 ml of methylene chloride. The organic phase was dried and dried under reduced pressure to give 6.2 g of crude product,The crude product was then purified on a flash silica gel column to give 5 g of a white solid (yield: 78.5%).

Reference： [1]Patent: CN106632077,2017,A .Location in patent: Paragraph 0017; 0018; 0019; 0025; 0026; 0027; 0032-0034
[2]Journal of Heterocyclic Chemistry,2005,vol. 42,p. 509 - 513
[3]Journal of Heterocyclic Chemistry,1995,vol. 32,p. 1159 - 1163

2
[ 109299-79-8 ]
[ 3921-01-5 ]
5-(4'-bromo-2'-pyrimidyl)-2,4-di-t-butoxypyrimidine [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,1995,vol. 32,p. 1159 - 1163

Yield	Reaction Conditions	Operation in experiment
		Some examples of halogenated pyrimidine compounds suitable for the purposes of the present invention are: ... 2,4,6-tribromopyrimidine 2,4,5,6-tetrabromopyrimidine 2,6-dibromopyrimidine 6-chloro-2-(p-hydroxy)anilinepyrimidine ...
		Process as claimed in claim 1, characterised in that the pyrimidine compound (3) is chosen from: ... 2,4,6-tribromopyrimidine 2,4,5,6-tetrabromopyrimidine 2,6-dibromopyrimidine 6-chloro-2-(p-hydroxy)anilinepyrimidine ...
		Polycarbonates as claimed in claim 1, characterised in that the dihydroxyaromatic compound (2) is chosen from: ... 2,4,5,6-tetrabromopyrimidine 2,6-dibromopyrimidine 6-chloro-2-(p-hydroxy)anilinepyrimidine ...

4
[ 3934-20-1 ]
[ 3921-01-5 ]

Reference： [1]Journal of Organic Chemistry,2001,vol. 66,p. 7125 - 7128

5
[ 3921-01-5 ]
[ 98-80-6 ]
[ 25095-48-1 ]
[ 10198-98-8 ]

Reference： [1]Journal of Organic Chemistry,2001,vol. 66,p. 7125 - 7128

6
[ 123-11-5 ]
[ 3921-01-5 ]
2,4-dibromo-6-(1-hydroxy-p-p-methoxyphenylmethyl)pyrimidine [ No CAS ]
2,4-dibromo-5-(1-hydroxy-p-p-methoxyphenylmethyl)pyrimidine [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2005,vol. 42,p. 509 - 513
[2]Journal of Heterocyclic Chemistry,2005,vol. 42,p. 509 - 513

7
[ 75-07-0 ]
[ 3921-01-5 ]
2,4-dibromo-5-(1-hydroxyethyl)pyrimidine [ No CAS ]
2,4-dibromo-6-(1-hydroxyethyl)pyrimidine [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2005,vol. 42,p. 509 - 513

8
[ 75-07-0 ]
[ 3921-01-5 ]
2,4-dibromo-6-(1-hydroxyethyl)pyrimidine [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2005,vol. 42,p. 509 - 513

9
[ 627-19-0 ]
[ 3921-01-5 ]
2,4-di-pent-1-ynyl-pyrimidine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2004,vol. 69,p. 5638 - 5645

10
[ 3921-01-5 ]
[ 74-99-7 ]
2,4-di-prop-1-ynyl-pyrimidine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2004,vol. 69,p. 5638 - 5645

11
(1RS,5SR)-9-methyl-7-trifluoromethanesulfonyloxy-3,9-diaza-bicyclo[3.3.1]non-6-ene-3,6-dicarboxylic acid 3-tert-butyl ester 6-ethyl ester [ No CAS ]
[ 3921-01-5 ]
C₂₀H₂₇BrN₄O₄ [ No CAS ]

Reference： [1]Patent: WO2004/96804,2004,A1 .Location in patent: Page 21

12
[ 4595-60-2 ]
[ 3921-01-5 ]

Reference： [1]Organic Letters,2008,vol. 10,p. 2497 - 2500

13
[ 58589-72-3 ]
[ 3921-01-5 ]
[ 1217024-37-7 ]

Reference： [1]Synlett,2010,p. 81 - 84

14
1-(tetrahydro-2H-pyran-4-yl)piperazine dihydrochloride [ No CAS ]
[ 3921-01-5 ]
[ 1537883-92-3 ]

Yield	Reaction Conditions	Operation in experiment
61.9%	With dmap; N-ethyl-N,N-diisopropylamine; In ethanol; at 20℃; for 1h;	A solution of <strong>[3921-01-5]2,4-dibromopyrimidine</strong> (50 mg, 0.210 mmol) and 1-(tetrahydro-2H-pyran-4- yl)piperazine, 2 Hydrochloride (51.1 mg, 0.210 mmol) in Ethanol (1 mL) was treated with DIPEA (0.147 mL, 0.841 mmol) and DMAP (cat.) and stirred at ambient temperature for 1 h. The reaction mixture was concentrated in vacuo and triturated with water, filtered and the solid washed with water then dried in vacuo to provide 2-bromo-4-(4-(tetrahydro-2H-pyran-4- yl)piperazin-1-yl)pyrimidine (43 mg, 0.130 mmol, 61.9 % yield) as an off-white solid. 1H NMR (400 MHz, CHLOROFORM-d) delta ppm 1.54 (s, 2 H) 1.73 (br. s., 2 H) 2.48 (br. s., 1 H) 2.61 (br. s., 4 H) 3.38 (t, J=1 .24 Hz, 2 H) 3.65 (br. s., 4 H) 4.02 (br. s., 2 H) 6.40 (d, J=6.25 Hz, 1 H) 7.95 (d, J=5.86 Hz, 1 H). LC/MS (m/z) ES+ = 327 (M+1)

Reference： [1]Patent: WO2014/9794,2014,A1 .Location in patent: Page/Page column 153

15
[ 110-91-8 ]
[ 3921-01-5 ]
[ 663194-10-3 ]
[ 1209459-32-4 ]

Yield	Reaction Conditions	Operation in experiment
19%; 66%		<strong>[3921-01-5]2,4-dibromopyrimidine</strong> (438.4mg, 1.84mmol) and potassium carbonate (1.27g, 9.21mmol) in tetrahydrofuran (10mL) were added together and stirred at room temperature for 5min. Morpholine (174.8muL, 2.03mmol) was then added dropwise and the solution continued to stir at room temperature for 5h. The reaction mixture was filtered and the filtrate was collected and then concentrated under reduced pressure. The products were purified by silica column chromatography in hexanes and ethyl acetate to afford 28a and 28b in 19percent and 66percent yields, respectively. (0070) 4-(4-bromopyrimidin-2-yl)morpholine (28a). (White solid, Yield: 19percent). 1H NMR (500MHz, CDCl3) delta ppm 3.74?3.77 (m, 4H) 3.79?3.83 (m, 4H) 6.70 (d, J=4.88Hz, 1H) 8.05 (d, J=4.88Hz, 1H). LCMS found 246.0, [M+H]+. (0071) 4-(2-bromopyrimidin-4-yl)morpholine (28b). (White solid, Yield: 66percent) 1H NMR (500MHz, CDCl3) delta ppm 3.66 (br. s., 4H) 3.76?3.83 (m, 4H) 6.43 (d, J=6.35Hz, 1H) 8.02 (d, J=6.35Hz, 1H). LCMS found 246.0, [M+H]+.

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 141,p. 446 - 459

16
4,4,5,5-tetramethyl-2-(naphthalen-1-yl-d<SUB>7</SUB>)-1,3,2-dioxaborolane [ No CAS ]
[ 3921-01-5 ]
C₁₄H₂⁽²⁾H₇BrN₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 80 - 90℃;	The starting material <strong>[3921-01-5]2,4-dibromopyrimidine</strong> (25 g, 103 mmol) was added to4,4,5,5-tetramethyl-2- (naphthalen-1-yl-ethyl) -1,3,2-dioxaborolane (29.54 g, 113.11 mmol), Pd (PPh3) 4 (5 g, 4.33 mmol), K2CO3(43.21 g, 307.47 mmol), THF (360 ml) and water (180 ml)And the mixture is heated and refluxed at 80 C to 90 C.When the reaction is complete, dilute with distilled water at room temperature and extract with methylene chloride and water.The organic layer was dried over MgSO4 and concentrated. The resulting compound was purified by silicagel column and recrystallizationSub 2-33 (20 g yield: 70%) was obtained.
70%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 80 - 90℃;	The starting material <strong>[3921-01-5]2,4-dibromopyrimidine</strong> (25 g, 103 mmol) was added to4,4,5,5-tetramethyl-2- (naphthalen-1-yl-ethyl) -1,3,2-dioxaborolane(29.54 g, 113.11 mmol), Pd (PPh3) 4 (5 g, 4.33 mmol), K2CO3 (43.21 g, 307.47 mmol), THF (360 ml) And the mixture is heated under reflux at 80 C to 90 C.When the reaction is complete, dilute with distilled water at room temperature and extract with methylene chloride and water.The organic layer was dried over MgSO 4 and concentrated. The resulting compound was purified by silicagel column and recrystallized to obtain Sub 2-33, 20 g (yield: 70%).
60%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 90℃;	General procedure: Starting material<strong>[3921-01-5]2,4-dibromopyrimidine</strong> (CAS Registry Number: 3921-01-5) (24.46 g, 102.82 mmol)Was dissolved in THF (360ml) in a round bottom flask, 4,4,5,5-tetramethyl-2- (naphthalen-1-yl-ethyl) -1,3,2-dioxaborolane (CAS Registry Number: 1280709-91-2) (29.54 g, 113.11 mmol),Pd (PPh3) 4 (4.75 g, 4.11 mmol),K2CO3 (42.63 g, 308.47 mmol),Water (180 ml)And the mixture was stirred at 90 C.After the reaction was completed, the reaction mixture was extracted with CH 2 Cl 2 and water. The organic layer was dried over MgSO 4 and concentrated. The resulting compound was purified by silicagel column and recrystallized to obtain 18.03 g (yield: 60%) of the product.

60%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 90℃;	The starting material <strong>[3921-01-5]2,4-dibromopyrimidine</strong> (CAS Registry Number: 3921-01-5) (24.46 g, 102.82 mmol) was added to a round bottom flask in THF (360 ml), 4,4,5,5-tetramethyl-2- (naphthalen-1-yl-d7) -1,3,2-dioxaborolane (CAS Registry Number: 1280709-91-2) (29.54 g, 113.11 mmol ),Pd (PPh3) 4 (4.75 g, 4.11 mmol), K2CO3 (42.63 g, 308.47 mmol),Water (180 ml) was added and stirred at 90 C.After the reaction was completed, the reaction mixture was extracted with CH 2 Cl 2 and water. The organic layer was dried over MgSO 4 and concentrated. The resulting compound was purified by silicagel column and recrystallized to obtain 18.03 g (yield: 60%) of the product.
60%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 90℃;	<strong>[3921-01-5]2,4-dibromopyrimidine</strong> (CAS Registry Number: 3921-01-5) (24.46 g, 102.82 mmol) was added to a round bottom flask and dissolved in THF (360 ml)4,4,5,5-tetramethyl-2- (naphthalen-1-yl-ethyl) -1,3,2-dioxaborolane(CAS Registry Number: 1280709-91-2) (29.54 g, 113.11 mmol),Pd (PPh3) 4 (4.75 g, 4.11 mmol),K2CO3 (42.63 g, 308.47 mmol) and water (180 ml) were addedAnd stirred at 90 C.After the reaction was completed, the reaction mixture was extracted with CH 2 Cl 2 and water. The organic layer was dried over MgSO 4 and concentrated. The resulting compound was purified by silicagel column and recrystallized to obtain 18.03 g (yield: 60%) of the product.

Reference： [1]Patent: KR2019/1967,2019,A .Location in patent: Paragraph 0160; 0166-0168
[2]Patent: KR2019/10811,2019,A .Location in patent: Paragraph 0169-0171
[3]Patent: KR2017/103105,2017,A .Location in patent: Paragraph 0288-0291
[4]Patent: KR2017/120767,2017,A .Location in patent: Paragraph 0326-0328
[5]Patent: KR2018/97955,2018,A .Location in patent: Paragraph 0112; 0150-0153

17
[ 3921-01-5 ]
2-amino-4-bromopyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
54.6%	With ammonium hydroxide; at 25℃; for 16h;	The <strong>[3921-01-5]2,4-dibromopyrimidine</strong> (5 g, 0.021 mol) and aqueous ammonia (28%, 100 ml) were stirred at 25 C for 16 hours. After the reaction was completed, the solid was filtered and washed with ether to give 3 g of crude product. The crude was heated in an oil bath at 70 C in methanol (20 ml) and cooled to room temperature and filtered to give 2-amino-4-bromopyrimidine (2 g, 54.6% yield) as a white solid. By NMR, NMR chart is as follows, recrystallized from methanol white solid can be identified as 2-amino-4-bromopyrimidine.

Reference： [1]Patent: CN106632077,2017,A .Location in patent: Paragraph 0017; 0020; 0021; 0025-0028; 0029; 0032; 0033-0034

18
[ 1520-31-6 ]
[ 3921-01-5 ]
[(2-bromopyrimidin-4-yl)imino]dimethyl-λ6-sulfanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
49.5%	With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100℃; for 6h;Inert atmosphere;	Pd2(dba)3 (192 mg, 0.210 mmol) and xantphos (268 mg, 0.462 mmol) were added to a pre-degassed suspension of <strong>[3921-01-5]2,4-dibromopyrimidine</strong> (1000 mg, 4.20 mmol), (Smethylsulfonimidoyl)methane (392 mg, 4.20 mmol) and 052003 (4109 mg, 12.61 mmol) in 1,4-dioxane (17 mL). The temperature was increased to 100 00 and the reaction mixture was stirred for 6h under nitrogen. The reaction mixture was filtered through Celite and the filtrate was evaporated under reduced pressure. The residue was purified by flash chromatography (25-100% EtOAc in cyclohexane), yielding the title compound as a yellowish oil (520 mg, 49.5 % yield).LCMS (Method C): RT = 0.59 mi m/z = 251 [M+H].1H NMR (300 MHz, ODd3) O 8.06 (d, J= 5.4 Hz, 1H), 6.57 (d, J= 5.5 Hz, 1H), 3.35 (5, 6H)

Reference： [1]Patent: WO2018/11569,2018,A1 .Location in patent: Page/Page column 95

19
(2-(tert-butyl)pyridin-4-yl)boronic acid [ No CAS ]
[ 3921-01-5 ]
2-bromo-4-(2-(tert-butyl)pyridin-4-yl)pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
51%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 80℃; for 16h;Inert atmosphere; Sealed tube;	[0484] Step 1: Synthesis of 2-bromo-4-(2-(tert-butyl)pyridin-4-yl)pyrimidine. In a glass tube, <strong>[3921-01-5]2,4-dibromopyrimidine</strong> (400 mg, 1.68 mmol) was dissolved in l,4-dioxane/H20 (9:1,10 mL), and (2'-(tert-butyl)pyridin-4-yl)boronic acid (2'-200 mesh), eluted with 10% EA in hexanes. Removal of the solvent under reduced pressure gave 2-bromo-4-(2'-(tert-butyl)pyridin- 4-yl)pyrimidine as a gummy liquid (250mg, 51%).

Reference： [1]Patent: WO2019/148125,2019,A1 .Location in patent: Paragraph 0484

20
[ 3900-89-8 ]
[ 3921-01-5 ]
C₁₀H₆BrClN₂ [ No CAS ]

Reference： [1]Journal of Pharmacology and Experimental Therapeutics,2019,vol. 370,p. 514 - 527

21
[ 110-91-8 ]
[ 3921-01-5 ]
[ 1209459-32-4 ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; N-ethyl-N,N-diisopropylamine; at 20℃; for 2.0h;	N,N-diisopropyl ethylamine (244.49 mg, 1.89 mmol, 329.50 mL, 1.5 eq) and 4-N,N-dimethylpyridine (7.70 mg,63.06 mmol, 0.05 eq) were added into an ethanol solution of a compound WX070-1 (0.3g, 1.26 mmol, 1 eq) and morpholine(109.87 mg, 1.26 mmol, 110.98 mL, 1 eq), and the resulting mixture was reacted at 20C for 2 hours. The reactionsolution was diluted with water (20ml), extracted with ethyl acetate (20ml32), dried and spin-dried to obtain the targetcompound WX070-2. 1H NMR (400MHz, CHLOROFORM-d) delta = 8.03-7.96 (m, 1H), 6.39 (d, J=6.2 Hz, 1H), 3.77-3.73(m, 4H), 3.61 (br s, 4H).

Reference： [1]Patent: EP3626699,2020,A1 .Location in patent: Paragraph 0335; 0336; 0337

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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

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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. 3921-01-5 ] {[proInfo.proName]}

Quality Control of [ 3921-01-5 ]

Related Doc. of [ 3921-01-5 ]

Product Details of [ 3921-01-5 ]

Calculated chemistry of [ 3921-01-5 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 3921-01-5 ]

Application In Synthesis of [ 3921-01-5 ]

[ 3921-01-5 ] Synthesis Path-Upstream 1~4

[ 3921-01-5 ] Synthesis Path-Downstream 1~21

Related Functional Groups of [ 3921-01-5 ]

Bromides

Related Parent Nucleus of [ 3921-01-5 ]

Pyrimidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 3921-01-5 ]

Related Parent Nucleus of
[ 3921-01-5 ]