[ CAS No. 89123-58-0 ] {[proInfo.proName]}

Name: 89123-58-0|5-Bromopyrazine-2,3-diamine|95%
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SKU: A137679
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COA NMR CNMR HPLC LC-MS

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Product Details of [ 89123-58-0 ]

CAS No. :	89123-58-0	MDL No. :	MFCD06245575
Formula :	C₄H₅BrN₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPYAUFLEMLTQAA-UHFFFAOYSA-N
M.W :	189.01	Pubchem ID :	2771857
Synonyms :

Calculated chemistry of [ 89123-58-0 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.54
TPSA :	77.82 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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	5.03 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	9.48 mg/ml ; 0.0502 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	3.07 mg/ml ; 0.0163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Safety of [ 89123-58-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 89123-58-0 ]

* 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 [ 89123-58-0 ]
Downstream synthetic route of [ 89123-58-0 ]

[ 89123-58-0 ] Synthesis Path-Upstream 1~4

1
[ 24241-18-7 ]
[ 89123-58-0 ]

Yield	Reaction Conditions	Operation in experiment
93%	With ammonium hydroxide In water at 110℃; for 16 h; sealed tube	Example 54; Step 1; A suspension of 1 (3 g, 11.64 mmol) in 25percent aq. NH₄OH (15 mL) in sealed tube was heated at 110° C. for 16 h. After completion of reaction (reaction progress was monitored by TLC), the reaction mixture was partitioned between ethyl acetate-water (3.x.50 mL). The combined extracts were washed with saturated brine, dried and evaporated under reduced pressure. The residue was purified by column chromatography on silica gel eluted with 15percent ethyl acetate-hexane to afford 2 as a yellow solid (2.1 g, 93percent). MS m/z (ES): 189 (M+H)⁺.
68%	at 130℃; for 120 h;	3,5-Dibromopyrazin-2-amine (10.0 g, 39.5 mmol) was suspended in 200 ml concentrated (32percent) aqueous ammonia and the mixture was stirred at 130 00 in a pressure tube for 5 days. The mixture was allowed to cool, forming a precipitate. Thesolid was collected by filtration, washed with water and dried in vacuo to give 5.10 g(27.0 mmol, 68percent yield) of the title compound as a pale brown solid. Purity 100percent.1H NMR (300 MHz, DMSO-d6) ö ppm 7.20 (s, 1 H), 6.40 (br s, 2H), 6.05 (br s, 2H).UPLC/MS (3 mm) retention time 0.69 mm.LRMS: mlz 189, 191 (M+1, lxBr).
5 g	at 130℃; Autoclave; Inert atmosphere	(a) Add 2-amino-3,5-dibromopyrazine (10 g, 39.54 mmol, 1 eq) to a 100 mL autoclaveAnd ammonia (50 mL, commercially available),Raise the temperature to 130 ° C under nitrogen protection conditions and carry out the reaction overnight (10 to 12 hours);Cooling, suction filtration,The obtained solid was vacuum dried to give 5.0 g of Compound II.

Reference： [1] Patent: US2011/59118, 2011, A1, . Location in patent: Page/Page column 81-82
[2] Bioorganic and Medicinal Chemistry, 1999, vol. 7, # 6, p. 1059 - 1065
[3] Patent: WO2017/64068, 2017, A1, . Location in patent: Page/Page column 59; 60
[4] Patent: TWI523856, 2016, B, . Location in patent: Paragraph 0078
[5] Patent: CN108395436, 2018, A, . Location in patent: Paragraph 0010

2
[ 64-18-6 ]
[ 89123-58-0 ]
[ 91225-41-1 ]

Yield	Reaction Conditions	Operation in experiment
5 g	With orthoformic acid triethyl ester In N,N-dimethyl-formamide at 24℃; Reflux; Inert atmosphere	(b) Add Compound II (7.8 g, 41.3 mmol, 1 eq) to a 250 mL vial.80 mL of DMF (ie, N,N-dimethylformamide) was added under constant stirring to dissolve Compound II.Triethyl orthoformate (7.34 g, 49.5 mmol, 1.2 eq) was added dropwiseAnd 20ml formic acid (about 1 drop / sec),Heating under reflux conditions for 24 h under nitrogen protection (at this time, TLC detection is basically free of raw materials);Unscrew the solvent and dissolve in methanol.Purification by silica gel column chromatography gave 5 g of compound III.

Reference： [1] Patent: CN108395436, 2018, A, . Location in patent: Paragraph 0010; 0013

3
[ 89123-58-0 ]
[ 122-51-0 ]
[ 91225-41-1 ]

Yield	Reaction Conditions	Operation in experiment
76%	for 24 h; Reflux; Inert atmosphere	To a 50 mL round bottom flask fitted with a reflux condenser, under nitrogen were added 5-bromopyrazine-2,3-diamine (400 mg, 2.1 mmol) and triethyl orthoformate (3.1 g, 21.2 mmol). The mixture was heated to reflux and stirred for 24 h. The reaction was cooled to rt, concentrated to dryness and the residue purified by HPLC to give 320 mg (76percent yield) of the title compound. MS (ESI): mass calcd. for C₅H₃BrN₄, 197.95; m/z found, 199.1 [M+H]⁺.

Reference： [1] Patent: US2015/252008, 2015, A1, . Location in patent: Paragraph 0542; 0543
[2] Patent: US2014/221310, 2014, A1, . Location in patent: Paragraph 0536; 0537

4
[ 14036-06-7 ]
[ 89123-58-0 ]
[ 91225-41-1 ]

Reference： [1] Australian Journal of Chemistry, 1984, vol. 37, # 5, p. 1057 - 1064
[2] Patent: US2011/59118, 2011, A1, . Location in patent: Page/Page column 81-82
[3] Patent: TWI523856, 2016, B, . Location in patent: Paragraph 0079

[ 89123-58-0 ] Synthesis Path-Downstream 1~24

1
[ 186581-53-3 ]
[ 140-89-6 ]
[ 89123-58-0 ]
5-bromo-4-methyl-2-methylthio-4H-imidazo<4,5-b>pyrazine [ No CAS ]
[ 91225-48-8 ]
[ 91225-49-9 ]
[ 91225-47-7 ]

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1057 - 1064

2
[ 186581-53-3 ]
[ 140-89-6 ]
[ 89123-58-0 ]
[ 91225-48-8 ]
[ 91225-49-9 ]
[ 91225-47-7 ]
[ 91225-46-6 ]

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1057 - 1064
[2]Australian Journal of Chemistry,1984,vol. 37,p. 1057 - 1064

3
[ 14036-06-7 ]
[ 89123-58-0 ]
[ 91225-41-1 ]

Yield	Reaction Conditions	Operation in experiment
	at 130℃; for 3h;	Step 2; A solution of 2 (1.05 g, 5.52 mmol) in acetic acid diethoxy methyl ester (5 mL) was heated at 130 C. for 3 h. After completion of reaction (reaction progress was monitored by TLC), the reaction mixture was cooled to 25 C. and diluted with hexane. Hexane layer was decanted and crude reaction mass was washed with hexane (3×20 mL) to afford 3 as crude a yellow solid (900 mg, 81%), which was directly used in the next step without further purification. MS m/z (ES): 198 (M+H)+.
	at 120 - 130℃; for 4h;Inert atmosphere;	A solution of <strong>[89123-58-0]2,3-diamino-5-bromopyrazine</strong> (1 g, 0.005 mol) was added to diethoxy acetate (5 m 1), protected by N2, heated to 120-130 C, reacted for 4 hours' A brown clear solution was obtained, and ethyl acetate and H2SO? Were added to extract the organic mixture

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1057 - 1064
[2]Patent: US2011/59118,2011,A1 .Location in patent: Page/Page column 81-82
[3]Patent: TWI523856,2016,B .Location in patent: Paragraph 0079

4
[ 108-24-7 ]
[ 89123-58-0 ]
[ 91225-42-2 ]

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1057 - 1064

5
[ 89123-58-0 ]
[ 431-03-8 ]
[ 56328-71-3 ]

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1057 - 1064

6
[ 64-17-5 ]
[ 89123-58-0 ]
[ 134-81-6 ]
[ 91225-50-2 ]

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1057 - 1064

7
[ 89123-58-0 ]
[ 78-98-8 ]
[ 91225-51-3 ]

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1057 - 1064

8
[ 24241-18-7 ]
[ 89123-58-0 ]

Yield	Reaction Conditions	Operation in experiment
93%	With ammonium hydroxide; In water; at 110℃; for 16h;sealed tube;	Example 54; Step 1; A suspension of 1 (3 g, 11.64 mmol) in 25% aq. NH4OH (15 mL) in sealed tube was heated at 110 C. for 16 h. After completion of reaction (reaction progress was monitored by TLC), the reaction mixture was partitioned between ethyl acetate-water (3×50 mL). The combined extracts were washed with saturated brine, dried and evaporated under reduced pressure. The residue was purified by column chromatography on silica gel eluted with 15% ethyl acetate-hexane to afford 2 as a yellow solid (2.1 g, 93%). MS m/z (ES): 189 (M+H)+.
68%	With ammonium hydroxide; at 130℃; for 120h;	3,5-Dibromopyrazin-2-amine (10.0 g, 39.5 mmol) was suspended in 200 ml concentrated (32%) aqueous ammonia and the mixture was stirred at 130 00 in a pressure tube for 5 days. The mixture was allowed to cool, forming a precipitate. Thesolid was collected by filtration, washed with water and dried in vacuo to give 5.10 g(27.0 mmol, 68% yield) of the title compound as a pale brown solid. Purity 100%.1H NMR (300 MHz, DMSO-d6) oe ppm 7.20 (s, 1 H), 6.40 (br s, 2H), 6.05 (br s, 2H).UPLC/MS (3 mm) retention time 0.69 mm.LRMS: mlz 189, 191 (M+1, lxBr).
60%	With ammonium hydroxide; at 110℃;	The compound 3,5-dibromo-2-aminopyrazine 1a (20.0 g, 106 mmol) was added to aqueous ammonia (100 mL), and the reaction mixture was reacted at 110 C overnight, and the reaction was monitored by LCMS.Pour the reaction system into water (300 mL), extracted with ethyl acetate (500mLx2), the combined organic phases were saturated brine (200mL), dried over anhydrous sodium sulfate and concentrated.The crude product by column (v / v, petroleum ether / ethyl acetate = 30: 1-2: 1) to give the title compound 1b (9.0g, 47.8mmol), 60% yield

	With ammonia; In water; at 110℃; for 16h;	2-Amino-3,5-dibromopyrazine (10 g, 04 mol) was added to aqueous ammonia (50 ml) After heating to 110 C for 16 h, add ethyl acetate and HO The organic layer was separated, dried and concentrated to give the title compound
5 g	With ammonium hydroxide; at 130℃;Autoclave; Inert atmosphere;	(a) Add 2-amino-3,5-dibromopyrazine (10 g, 39.54 mmol, 1 eq) to a 100 mL autoclaveAnd ammonia (50 mL, commercially available),Raise the temperature to 130 C under nitrogen protection conditions and carry out the reaction overnight (10 to 12 hours);Cooling, suction filtration,The obtained solid was vacuum dried to give 5.0 g of Compound II.
5 g	With ammonium hydroxide; at 130℃;Inert atmosphere; Autoclave;	(a)To a 100 mL autoclave was added 2-amino-3,5-dibromopyrazine (10 g, 39.54 mmol, 1 eq) and aqueous ammonia (50 mL, commercially available).The temperature was raised to 130 C under nitrogen atmosphere to carry out the reaction overnight (10 to 12 hours); the temperature was lowered, suction filtration, and the obtained solid was vacuum dried to obtain 5.0 g of compound II.
	With ammonium hydroxide;Sealed tube;	5-Bromopyrazine-2,3-diamine (27) was preparedfrom 2-amino-3,5-dibromopyrazine and NH4OH (25%) in sealedtube according to lit.33 1H-NMR delta ppm (CD3OD): 4.90 (s,4H,NH2),7.24 (s,2H,H-5,6). 13C-NMR (CD3OD): 123.3, 129.8, 144.3, 145.9. MS(ESI+) m/z: 189(M + H, 100%), 191(M + H+2, 97%). 27 (0.303 g,1.6 mmol) in EtOH (10 mL) was reduced by hydrogenation using 40psi of H2 and 10% Pd-C (15 mg) for 8 h. The catalyst was filtered ona bed of Celite, the filtrate was concentrated in vacuo. Purplecolored powder 28 were used for the further steps without purification.1H-NMR delta ppm (CD3OD): 4.90 (s,4H,NH2), 7.24 (s,2H, H-5,6). 13C-NMR (CD3OD): 123.7, 145.1. MS (ESI) m/z: 110(M + H,100%). 29 was prepared from 28 (0.11 g) and Na2S2O5 adduct of 4-(morpholin-4-ylcarbonyl) benzaldehyde (0.323 g) as described ingeneral method. Resulting precipitate (0.155 g) was purified withcolumn chromatography using CH2Cl2: MeOH (95 : 5) as eluant,yield 0.056 g, (18%), mp > 300 C. 1H-NMR delta ppm (DMSO-d6+D2O):3.27-3.61 (m,8H), 7.62 (d,2H,J - 8.4 Hz), 8.33 (d,2H,J - 8.4 Hz), 8.40(s,2H,H-5,6). 13C-NMR (DMSO-d6+D2O): 66.0, 127.3, 127.8, 129.9,138.2, 139.0, 154.7, 168.2. MS (ESI) m/z: 310(M + H, 100%). AnalCalcd for C16H15N5O2H2O: C, 58.70; H, 5.23; N, 21.39. Found: C,58.97; H, 5.01; N, 20.91.

Reference： [1]Patent: US2011/59118,2011,A1 .Location in patent: Page/Page column 81-82
[2]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1059 - 1065
[3]Patent: WO2017/64068,2017,A1 .Location in patent: Page/Page column 59; 60
[4]Patent: CN109535164,2019,A .Location in patent: Paragraph 0194; 0197-0199
[5]Patent: TWI523856,2016,B .Location in patent: Paragraph 0078
[6]Patent: CN108395436,2018,A .Location in patent: Paragraph 0010
[7]Patent: CN108707150,2018,A .Location in patent: Paragraph 0012; 0013; 0014
[8]Journal of Molecular Structure,2020,vol. 1205

9
[ 10490-50-3 ]
[ 89123-58-0 ]
(8-amino-6-bromo-imidazo[1,2-<i>a</i>]pyrazin-3-yl)-methanol [ No CAS ]
6-bromo-3-methoxymethyl-imidazo[1,2-<i>a</i>]pyrazin-8-ylamine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1059 - 1065

10
[ 131543-46-9 ]
[ 89123-58-0 ]
[ 882856-62-4 ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; water; acetic acid; at 50℃; for 4h;	To a stirred solution of 50 mg (0.27 mmol) of <strong>[89123-58-0]5-bromopyrazine-2,3-diamine</strong> in 2 mL of a 10: 1 solution of methanol/acetic acid was added 0.046 mL (0.40 mmol) of glyoxal solution (40 wt. % in water) and the resulting solution was stirred at 50 0C for 4 h. The reaction mixture was cooled to ambient temperature, diluted with 10 mL of ethyl acetate and washed with saturated aqueous sodium bicarbonate solution, and saturated aqueous brine (5 mL each). The organic phase was then dried over anhydrous sodium sulfate, filtered, and evaporated in vacuo to yield the title compound as a tan crystalline solid which was used without further purification. LC/MS 211.1, 213.1 (M+ 1, M+3).

Reference： [1]Patent: WO2006/39325,2006,A2 .Location in patent: Page/Page column 45

11
C₁₆H₁₆Cl₂O₃ [ No CAS ]
[ 89123-58-0 ]
5-bromo-2-[5-({5-chloro-2-[(2-methylpropyl)oxy]phenyl}methyl)-2-furanyl]-1H-imidazo[4,5-b]pyrazine hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Oxalyl chloride (3ml) was added to a solution of 5-({5-chloro-2-[(2-methylpropyl)oxy]- phenyl}methyl)-2-furancarboxylic acid (3.09g, lOmmol) and one drop of DMF in dichloromethane (30ml) and left at room temperature for one hour. The resulting solution was evaporated to dryness, azeotroped with toluene and the residue dissolved in dichloromethane (15ml) and added dropwise to a stirred solution of 2,3-diamino-5- bromopyrazine (2.08g, 11mmol) and 4-dimethyaminopyridine (100mg, 0.82mmol) in pyridine (20ml) and stirred for one hour. The solution was evaporated and the residue dissolved in ether/water. The organic phase was dried with magnesium sulphate, evaporated and chromatographed on silica gel eluting with ethyl acetate/hexane (15:85) to give 3.35g of white solid which was dissolved in acetic acid (40ml) and stirred and refluxed for 5 days. The resulting solution was evaporated, dissolved in ethyl acetate and washed with 2M sodium hydroxide solution. The organic phase was dried with magnesium sulphate, evaporated and purified by flash chromatography on silica eluting with ethyl acetate/hexane (1 :3) to give a pale yellow solid. A sample was dissolved in methanol/dichloromethane and hydrogen chloride in ether (1ml) was added. The solvent was evaporated and the residue triturated with ether and filtered off to give the title compound as a solid. LC/MS: Rt=3.67, [MH]+ 463.11 , 464.16.

Reference： [1]Patent: WO2006/114272,2006,A1 .Location in patent: Page/Page column 65

12
[ 286837-90-9 ]
[ 89123-58-0 ]
[ 1332875-37-2 ]

Yield	Reaction Conditions	Operation in experiment
		Step A: 5-tert-Butyl-4-chloro-2-methyl-2H-pyrazole-3-carboxylic acid (3-amino-5-bromo-pyrazin-2-yl)-amide To a mixture of <strong>[89123-58-0]5-bromo-pyrazine-2,3-diamine</strong> (250 mg, 1.32 mmol) in 1:1 DMF/DCM (8 mL) was added NaH (159 mg, 3.97 mmol, 60% dispersion in mineral oil) slowly. After stirring at room temperature for 1 h, the resulting mixture was cooled to 0 C. Solid 5-tert-butyl-4-chloro-2-methyl-2H-pyrazole-3-carbonyl chloride (373 mg, 1.59 mmol, prepared as described in Example 1, STEP C) was added slowly. The resulting mixture was warmed to room temperature and then stirred for 18 h. The resulting mixture was treated with 50 mL of EtOAc and washed with aqueous saturated NH4Cl (20 mL), H2O (2*10 mL) and brine (10 mL). After drying with Na2SO4, the resulting solution was concentrated in vacuo and the residue was purified by flash chromatography on silica gel (0:100-20:80 EtOAc/hexanes) to yield 5-tert-butyl-4-chloro-2-methyl-2H-pyrazole-3-carboxylic acid (3-amino-5-bromo-pyrazin-2-yl)-amide as a light brown solid. 1H-NMR (400 MHz, CDCl3) delta: 8.88 (s, 1H), 8.12 (s, 1H), 5.34 (br. s., 2H), 4.14 (s, 3H), 1.42 (s, 9H). Mass Spectrum (LCMS, ESI pos.) Calculated For C13H16BrClN6O: 387.0 (M+H), Measured: 387.0.

Reference： [1]Patent: US2011/218197,2011,A1 .Location in patent: Page/Page column 57

13
ethyl 2-cyclopropylpyrimidine-4-carbimidate [ No CAS ]
[ 89123-58-0 ]
6-bromo-2-(2-cyclopropylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
21 mg	With acetic acid; triethylamine; In ethanol; at 100℃; for 0.5h;	Step 1 : 6-Bromo-2-(2-cyclopropylpyrimidin-4-yl)-1 /-/-imidazo[4,5-b]pyrazine A mixture of <strong>[89123-58-0]5-bromopyrazine-2,3-diamine</strong> (50 mg, 0.3 mmol) and ethyl 2- cyclopropylpyrimidine-4-carbimidate (Intermediate 19, 50.7 mg, 0.3 mmol), triethylamine (73.8 muIota_, 0.5 mmol), acetic acid (244 muIota_, 4.2 mmol) and ethanol (0.8 mL) was heated to 100C for 30 min. The mixture was concentrated and diluted with water. Then a saturated aqueous solution of sodium bicarbonate was added and the mixture was extracted with ethyl acetate. The organics were washed with brine, dried over sodium sulfate, and concentrated under reduced pressure. The crude material was purified via flash chromatography (0-5% methanol in dichloromethane) to afford 6-bromo-2-(2- cyclopropylpyrimidin-4-yl)-1 H-imidazo[4,5-b]pyrazine (21 mg, 25%).

Reference： [1]Patent: WO2013/150416,2013,A1 .Location in patent: Page/Page column 180

14
[ 1313738-72-5 ]
[ 89123-58-0 ]
[ 1361570-47-9 ]

Yield	Reaction Conditions	Operation in experiment
	With bis-triphenylphosphine-palladium(II) chloride; bis(tri-n-butyltin); In 1,4-dioxane;Inert atmosphere; Reflux;	Example 52A 5-[1-(2-Fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrazine-2,3-diamine Under argon, 425 mg (1.20 mmol) of the compound from Example 33A were initially charged in 1,4-dioxane (11 ml), and the reaction mixture was purged with argon for 10 min. Thereafter, 0.91 ml (1.80 mmol) of hexabutylditin and 250 mg (1.32 mmol) of <strong>[89123-58-0]2,3-diamino-5-bromopyrazine</strong> were added. Subsequently, 422 mg (0.60 mmol) of bis(triphenylphosphine)palladium(II) chloride were added and the reaction mixture was heated to reflux overnight. Thereafter, the mixture was cooled to RT and filtered through Celite, and the filtrate was concentrated. The residue was admixed with methanol, and the solids were filtered off and discarded. The filtrate was taken up in methanol-dichloromethane, absorbed onto diatomaceous earth and purified on silica gel (eluent: cyclohexane-ethyl acetate 2:1, 1:1). This gave 151 mg (31% purity, 11% of theory) of the title compound. The crude product was converted further without further purification. LC-MS (method 3): Rt=0.91 min MS (ESIpos): m/z=336 (M+H)+

Reference： [1]Patent: US2014/148433,2014,A1 .Location in patent: Paragraph 0819; 0820; 0821

15
[ 89123-58-0 ]
[ 530-62-1 ]
5-bromo-1H-imidazo[4,5-b]pyrazin-2(3H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	In tetrahydrofuran; at 50℃; for 46h;	5.53 5-Bromo-1H-imidazo[4,5-b]pyrazin-2(3H)-one (45) A mixture of <strong>[89123-58-0]5-bromopyrazine-2,3-diamine</strong> (44) (0.70 g, 3.7 mmol) and CDI (1.2 g, 7.4 mmol) in anhydrous THF (20 mL) was heated at 50 C for 22 h. More CDI (0.60 g, 3.7 mmol) was added and the reaction was stirred at 50 C for a further 24 h. The reaction mixture was concentrated under reduced pressure, and the residue was purified by chromatography on a silica cartridge (100 g), eluting with a gradient of 0-100% ethyl acetate-dichloromethane over 40 min. The appropriate fractions were combined and evaporated under reduced pressure to give 45 (0.68 g, 85%) as a white solid: 1H NMR (400 MHz, DMSO-d6) delta = 11.95 (br s, 2H), 7.97 (s, 1H); MS ES+ve m/z 215, 217 (M+H)+.

Reference： [1]Bioorganic and Medicinal Chemistry,2014,vol. 22,p. 4298 - 4311

16
[ 89123-58-0 ]
[ 122-51-0 ]
[ 91225-41-1 ]

Yield	Reaction Conditions	Operation in experiment
79.4%	at 145℃;	The compound <strong>[89123-58-0]5-bromo-2,3-diaminopyrazine</strong> 1b (12.0 g, 63.8 mmol) was added to triethyl orthoformate (94.4 g, 638 mmol), and the reaction mixture was reacted at 145 C overnight. Complete the reaction monitored by TLC, cooled and concentrated by column (v / v, dichloromethane / methanol = 100: 1-30: 1) to give the title compound 1c (10.0g, 50.5mmol), in a yield of 79.4%
76%	for 24h;Reflux; Inert atmosphere;	To a 50 mL round bottom flask fitted with a reflux condenser, under nitrogen were added <strong>[89123-58-0]5-bromopyrazine-2,3-diamine</strong> (400 mg, 2.1 mmol) and triethyl orthoformate (3.1 g, 21.2 mmol). The mixture was heated to reflux and stirred for 24 h. The reaction was cooled to rt, concentrated to dryness and the residue purified by HPLC to give 320 mg (76% yield) of the title compound. MS (ESI): mass calcd. for C5H3BrN4, 197.95; m/z found, 199.1 [M+H]+.

Reference： [1]Patent: CN109535164,2019,A .Location in patent: Paragraph 0194; 0197; 0200; 0201
[2]Patent: US2015/252008,2015,A1 .Location in patent: Paragraph 0542; 0543
[3]Patent: US2014/221310,2014,A1 .Location in patent: Paragraph 0536; 0537

17
(3-((tert-butyldimethylsilyl)oxy)-4-cyclohexyl-2-fluorophenyl)boronic acid [ No CAS ]
[ 89123-58-0 ]
5-(3-((tert-butyldimethylsilyl)oxy)-4-cyclohexyl-2-fluorophenyl)pyrazin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate; In water; toluene; at 80℃; for 16h;	(3-((tert-butyldimethylsilyl)oxy)-4-cyclohexyl-2-fluorophenyl)boronic acid (0.821 g, 2.33 mmol), 5-bromopyrazin-2-amine (0.40 g, 2.3 mmol), K2CO3 (0.659 g, 4.77 mmol), Pd(dppf)Cl2.CH2Cl2 (0.086 g, 0.12 mmol), deoxygenated toluene (10 mL), and deoxygenated deionized water (10 mL) was heated for 16 hours at 80 Celsius. The reaction mixture was then cooled to rt, diluted with dichloromethane (25 mL), and washed with brine (2×25 mL). The organic layer was dried over MgSO4, filtered, and concentrated to dryness to yield the title compound (0.936 g, 100%) which was used without purification.

Reference： [1]Patent: US2014/221310,2014,A1 .Location in patent: Paragraph 0851

18
[ 89123-58-0 ]
[ 68-12-2 ]
5-bromo-1-methyl-1H-imidazo[4,5-b]pyrazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With zinc(II) acetate dihydrate; In neat (no solvent); at 120℃; under 7600.51 Torr; for 18h;Autoclave; Inert atmosphere; Green chemistry;	General procedure: Zn(OAc)2·2H2O (5.0 mol%) was transferred to a 100 mL autoclavereactor equipped with an overhead stirrer and an automatic temperature-control system. The appropriate benzene-1,2-diamine 1 (2 mmol), DMF (10.0 mmol), and PMHS (5.0 mmol)were successively introduced. The reactor was sealed, flushedthree times with N2 (10 atm), and heated to the required temperature with vigorous stirring (600 rpm). During the course ofthe reaction, an increase of pressure was observed, due to thegeneration of Me2NH and HCHO at 120 C.15 (For this reason, the protocol needs to be performed in a sealed high-pressurereactor.) When the reaction was complete, the autoclave wascooled to r.t., and the pressure generated during the reactionwas carefully released. Basic hydrolysis was then carried out atr.t. for 30 min to remove unreacted PMHS from the mixture.13aThe mixture was then extracted with EtOAc (3 × 20 mL). Thecombined organic layers were dried (Na2SO4), filtered, and concentrated in vacuo. The crude products were further purified bycolumn chromatography [silica gel (100-200 mesh), PE-EtOAc(20:4 to 10:2)]. The spectroscopic data for the products wereconsistent with those reported in the literature.

Reference： [1]Synlett,2015,vol. 26,p. 2835 - 2842

19
(5-methyl-4-oxoimidazo[5,1-f][1,2,4]triazin-3(4H)-yl)acetic acid hydrochloride [ No CAS ]
[ 89123-58-0 ]
[ 530-62-1 ]
3-[(6-bromo-1H-imidazo[4,5-b]pyrazin-2-yl)methyl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
58%		The title compound of PREPARATION 45 (240 mg, 1.2 mmol) and 1,1?- carbonyldiimidazole (240 mg, 1.5 mmol) were dissolved in 3 ml butyronitrile and the mixture was stirred in a sealed microwave tube for 15 mm at room temperature affording a thick white suspension. The title compound of PREPARATION 73 (220 mg,1.2 mmol) was added and the reaction was heated 18000 under microwave irradiationfor 2 h. The mixture was allowed to cool and was evaporated under reduced pressure. The residue was purified by flash chromatography (methanol-dichloromethane gradient, 0:100 rising to 10:90) to give 240 mg (0.66 mmol, 58% yield) of the title compound as a white solid. Purity 97%.1H NMR (400 MHz, DMSO-d6) oe ppm 8.54 (s, 1H), 8.44 (s, 1H), 8.27 (s, 1H), 5.40 (s,2H), 2.50 (s, 3H).UPLC/MS (3 mm) retention time 0.98 mm.LRMS: mlz 361, 363 (M+1, 1 xBr)

Reference： [1]Patent: WO2017/64068,2017,A1 .Location in patent: Page/Page column 60

20
[ 106-48-9 ]
[ 89123-58-0 ]
5-(4-chlorophenoxy)pyrazine-2,3-diamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
58%	With copper(l) iodide; N,N-dimethylglycine hydrochoride; caesium carbonate; In 1,4-dioxane; at 115℃; for 48h;Schlenk technique; Inert atmosphere;	The title compound of PREPARATION 73 (1.1 g, 5.65 mmol) was dissolved in 16 ml dioxane in a Schlenk tube under nitrogen atmosphere. 4-Chlorophenol (1.45 g, 11.3 mmol), copper(I) iodide (0.22 g, 1.16 mmol), N,N-dimethyl glycine hydrochloride (0.48g, 3.44 mmol) and caesium carbonate (5.5 g, 16.9 mmol) were added sequentially. The mixture was subjected to three vacuum-nitrogen cycles, the tube was sealed and the mixture was stirred at 115 00 for 2 days. The mixture was allowed to cool and was diluted with dichloromethane. The mixture was filtered through a plug of Celite and was washed throught with more dichloromethane. The combined organics werewashed with water, twice with 2N sodium hydroxide solution, once with brine and were dried over anhydrous sodium sulphate, filtered and evaporated under reduced pressure to give 0.78 g (3.3 mmol, 58% yield) of the title compound as a dark brown oil. Purity 95%.1H NMR (300 MHz, CHLOROFORM-d) oe ppm 7.30 (d, 2H, J = 9.0 Hz), 7.28 (s, 1H),6.98 (d, 2H, J = 9.0 Hz), 4.39 (br s, 2H), 3.71 (br s, 2H).UPLC/MS (3 mm) retention time 1.27 mm.LRMS: m/z237 (M+1, ixCI).

Reference： [1]Patent: WO2017/64068,2017,A1 .Location in patent: Page/Page column 61

21
[ 64-18-6 ]
[ 89123-58-0 ]
[ 91225-41-1 ]

Yield	Reaction Conditions	Operation in experiment
5 g	With orthoformic acid triethyl ester; In N,N-dimethyl-formamide; at 24℃;Reflux; Inert atmosphere;	(b) Add Compound II (7.8 g, 41.3 mmol, 1 eq) to a 250 mL vial.80 mL of DMF (ie, N,N-dimethylformamide) was added under constant stirring to dissolve Compound II.Triethyl orthoformate (7.34 g, 49.5 mmol, 1.2 eq) was added dropwiseAnd 20ml formic acid (about 1 drop / sec),Heating under reflux conditions for 24 h under nitrogen protection (at this time, TLC detection is basically free of raw materials);Unscrew the solvent and dissolve in methanol.Purification by silica gel column chromatography gave 5 g of compound III.
5 g	With orthoformic acid triethyl ester; In N,N-dimethyl-formamide; for 24h;Reflux; Inert atmosphere;	(b)Add Compound II (7.8 g, 41.3 mmol, 1 eq) to a 250 mL vial and add 80 mL of DMF (ie N,N-dimethylformamide) under constant stirring to dissolve Compound II and add the original Triethyl formate (7.34 g, 49.5 mmol, 1.2 eq) and 20 ml formic acid (about 1 drop/sec)Heating under reflux for 24 h under nitrogen protection(At this time, the TLC test is basically free of raw materials); the solvent is spun off, and methanol is dissolved.Purification by silica gel column chromatography gave 5 g of compound III.

Reference： [1]Patent: CN108395436,2018,A .Location in patent: Paragraph 0010; 0013
[2]Patent: CN108707150,2018,A .Location in patent: Paragraph 0012

22
2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetic acid [ No CAS ]
[ 89123-58-0 ]
N-[(5-bromo-1H-imidazo[4,5-b]pyrazin-2-yl)(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
15%		A sealed tube was charged with Intermediate 125 (509 mg, 1.73 mmol) in DCM (5 mL), and EDC.HCl (333 mg, 1.73 mmol) was added at 20C. The reaction mixture was stirred at 20C for 3 h. The solvent was removed under a flow of N2. The residue was dissolved in THF (5 mL), and <strong>[89123-58-0]5-bromopyrazine-2,3-diamine</strong> (183 mg, 0.97 mmol) was added. The reaction mixture was sealed and stirred at 80C for 60 h. The reaction mixture was re-treated twice with <strong>[89123-58-0]5-bromopyrazine-2,3-diamine</strong> (91.6 mg, 0.485 mmol) whilst stirring at 80C for an additional 48 h. After cooling, the reaction mixture was diluted with saturated aqueous NaHCO3 solution (20 mL) and extracted with EtOAc (3 x 30 mL). The combined organic extracts were washed withsaturated aqueous NaHCO3 solution (20 mL) and brine (2 x 20 mL), then dried over Na2SO4. The solvent was concentrated in vacuo. The resulting brown solid was dissolved in EtOH (25 mL), and K2CO3 (688 mg, 4.98 mmol) was added. The reaction mixture was heated at 80C in a sealed vial for 6 h. After cooling, the solvent was concentrated in vacuo. The residue was diluted with water (10 mL) and extracted with 4:1 CHCl3/isopropanol (2 x 30 mL). The combined organic extracts were washed with brine (20 mL) and dried over Na2SO4. The solvent was concentrated in vacuo. The reddish-brown solid was purified by flash column chromatography, eluting with EtOAc/heptane (0-100% gradient), to afford the title compound (116 mg, 15% overall) as a beige solid. dH (500 MHz, DMSO-d6) 3.77 (s, 1H), 9.04-8.78 (m, 1H), 8.60-8.42 (m, 1H), 7.49 (d, J 2.0 Hz, 1H), 7.04 (d, J 2.0 Hz, 1H), 5.02 (t, J 8.2 Hz, 1H), 4.42 (q, J 7.1 Hz, 2H), 2.15-2.01 (m, 1H), 1.98-1.85 (m, 1H), 1.76- 1.57 (m, 2H), 1.45-1.33 (m, 1H), 1.31-1.20 (m, 1H), 1.24 (t, J 7.1 Hz, 3H), 1.17-1.03 (m, 2H), 0.95-0.78 (m, 5H). LCMS (Method 10): [M+H]+ m/z 446 and 448, RT 1.15 minutes.

Reference： [1]Patent: WO2019/138017,2019,A1 .Location in patent: Page/Page column 131; 132

23
[ 89123-58-0 ]
[ 13134-31-1 ]

Yield	Reaction Conditions	Operation in experiment
	With palladium 10% on activated carbon; hydrogen; In ethanol; under 2068.65 Torr; for 8h;	5-Bromopyrazine-2,3-diamine (27) was preparedfrom 2-amino-3,5-dibromopyrazine and NH4OH (25%) in sealedtube according to lit.33 1H-NMR delta ppm (CD3OD): 4.90 (s,4H,NH2),7.24 (s,2H,H-5,6). 13C-NMR (CD3OD): 123.3, 129.8, 144.3, 145.9. MS(ESI+) m/z: 189(M + H, 100%), 191(M + H+2, 97%). 27 (0.303 g,1.6 mmol) in EtOH (10 mL) was reduced by hydrogenation using 40psi of H2 and 10% Pd-C (15 mg) for 8 h. The catalyst was filtered ona bed of Celite, the filtrate was concentrated in vacuo. Purplecolored powder 28 were used for the further steps without purification.1H-NMR delta ppm (CD3OD): 4.90 (s,4H,NH2), 7.24 (s,2H, H-5,6). 13C-NMR (CD3OD): 123.7, 145.1. MS (ESI) m/z: 110(M + H,100%). 29 was prepared from 28 (0.11 g) and Na2S2O5 adduct of 4-(morpholin-4-ylcarbonyl) benzaldehyde (0.323 g) as described ingeneral method. Resulting precipitate (0.155 g) was purified withcolumn chromatography using CH2Cl2: MeOH (95 : 5) as eluant,yield 0.056 g, (18%), mp > 300 C. 1H-NMR delta ppm (DMSO-d6+D2O):3.27-3.61 (m,8H), 7.62 (d,2H,J - 8.4 Hz), 8.33 (d,2H,J - 8.4 Hz), 8.40(s,2H,H-5,6). 13C-NMR (DMSO-d6+D2O): 66.0, 127.3, 127.8, 129.9,138.2, 139.0, 154.7, 168.2. MS (ESI) m/z: 310(M + H, 100%). AnalCalcd for C16H15N5O2H2O: C, 58.70; H, 5.23; N, 21.39. Found: C,58.97; H, 5.01; N, 20.91.

Reference： [1]Journal of Molecular Structure,2020,vol. 1205

24
[ 89123-58-0 ]
[ 1260763-85-6 ]

Yield	Reaction Conditions	Operation in experiment
65%	With 1,1'-carbonyldiimidazole In tetrahydrofuran at 60℃; for 96h;	107.1 Step 1: 5-Bromo-1,3-dihydro-2H-imidazo[4,5-b]pyrazin-2-one A solution of 5-bromo-2,3-pyrazindiamine (4.1 g, 21.7 mmol) and CDI (7.0 g, 43.4 mmol) in THF (120 mL) was heated to 60°C for 72 h. Then, a second portion of CDI (7.0 g, 43.4 mmol) was added and heating to 60 °C was continued for 24 h. After cooling, the mixture was concentrated in vacuo and the residue was purified by RP chromatography (gradient elution 0-50% MeCN (+ 0.1% TFA)/H2O (+ 0.1% TFA)). Evaporation of the fractions containing the desired product furnished a compound which was triturated with MeCN and filtered off to give the title compound as a beige solid (3.04 g, 65%).1H NMR (DMSO-d6) d 11.98 (br s, 1H), 11.91 (br s, 1H), 7.98 (s, 1H). LCMS (ES+) m/z 215, 217 (M+H)+; RT 0.76 min.

Reference： [1]Current Patent Assignee: C N C S S C A R L COLLEZIONE NAZIONALE DEI COMPOSTI CHIMICI E CENTRO SCREENING 60; IRBM 40 - WO2021/28362, 2021, A1 Location in patent: Page/Page column 104-105

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H200	Unstable explosive
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H400	Very toxic to aquatic life
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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. 89123-58-0 ] {[proInfo.proName]}

Quality Control of [ 89123-58-0 ]

Related Doc. of [ 89123-58-0 ]

Product Details of [ 89123-58-0 ]

Calculated chemistry of [ 89123-58-0 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 89123-58-0 ]

[ 89123-58-0 ] Synthesis Path-Upstream 1~4

[ 89123-58-0 ] Synthesis Path-Downstream 1~24

Related Functional Groups of [ 89123-58-0 ]

Bromides

Amines

Related Parent Nucleus of [ 89123-58-0 ]

Pyrazines

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[ 89123-58-0 ]

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[ 89123-58-0 ]