[ CAS No. 928025-56-3 ] {[proInfo.proName]}

Name: 928025-56-3|(S)-tert-Butyl 3-ethylpiperazine-1-carboxylate|97%
Brand: Ambeed
SKU: A261941
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2D 3D

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Quality Control of [ 928025-56-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 928025-56-3 ]

SDS Specification

Alternatived Products of [ 928025-56-3 ]

Product Details of [ 928025-56-3 ]

CAS No. :	928025-56-3	MDL No. :	MFCD07772110
Formula :	C₁₁H₂₂N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DXJOJUNLMJMJSN-VIFPVBQESA-N
M.W :	214.30	Pubchem ID :	24820542
Synonyms :

Calculated chemistry of [ 928025-56-3 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.12
TPSA :	41.57 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	3.4 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	2.71 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	3.06 mg/ml ; 0.0143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Safety of [ 928025-56-3 ]

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

Application In Synthesis of [ 928025-56-3 ]

* 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.

Downstream synthetic route of [ 928025-56-3 ]

[ 928025-56-3 ] Synthesis Path-Downstream 1~53

1
[ 928025-56-3 ]
trans-2-(4-carbamoylphenyl)cyclopropanecarboxylic acid [ No CAS ]
[ 1240914-55-9 ]

Yield	Reaction Conditions	Operation in experiment
77%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 2h;	Intermediate 14 was dissolved in DMF (15 mL). DIPEA (0.766 mL, 4.39 mmol) was added, followed by HOBT (296 mg, 2.19 mmol), EDC (420 mg, 2.19 mmol) and <strong>[928025-56-3](S)-tert-butyl 3-ethylpiperazine-1-carboxylate</strong> (376 mg, 1.75 mmol). The mixture was stirred at rt for 2 h, concentrated under reduced pressure, redissolved in DCM, washed with sat. NaHCO3, dried over MgSO4, filtered and concentrated under reduced pressure. The crude material was purified on preparative HPLC UV using the long high pH shallow gradient method (Mobile phase: 30-50% B; A: H2O with 10 mM NH4CO3 and 0.375% NH4OH v/v, B: CH3CN, 30 min run) on XBridge Prep C18 OBD, 50×250 mm, 10 mum, Waters reverse phase column, giving 455 mg title compound (77%) as a white crystalline solid. IH NMR (400 MHz, CD3OD) delta ppm 0.72 (t, J=7.42 Hz, 1H) 0.82-0.01 (m, 2H) 1.34-1.42 (m, 1H) 1.45 (s, 9H) 1.50-1.79 (m, 3H) 2.25-2.50 (m, 2H) 2.73-3.20 (m, 3H) 3.91-4.11 (m, 2.5H) 4.19 (br. s., 0.5H) 4.33 (br. s., 0.5H) 4.50 (br. s., 0.5H) 7.19-7.34 (m, 2H) 7.81 (d, J=8.59 Hz, 2H); MS m/z 402.32 [M+H]+ (ESI).

Reference： [1]Patent: US2010/216812,2010,A1 .Location in patent: Page/Page column 49

2
[ 39856-50-3 ]
[ 928025-56-3 ]
[ 1433850-30-6 ]

Yield	Reaction Conditions	Operation in experiment
22%	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 110℃;Inert atmosphere;	Example 114a (S)-tert-Butyl 3-Ethyl-4-(6-nitropyridin-3-yl)piperazine-1-carboxylate 114a A 250-mL single-neck round-bottomed flask equipped with a magnetic stirrer and a reflux condenser was charged with 1,4-dioxane (50 mL), 5-bromo-2-nitropyridine (2.02 g, 10 mmol), <strong>[928025-56-3](S)-tert-butyl 3-ethylpiperazine-1-carboxylate</strong> (2.14 g, 10.0 mmol), Pd2(dba)3 (458 mg, 0.50 mmol), XantPhos (576 mg, 1.0 mmol), and cesium carbonate (6.52 g, 20 mmol). After three cycles of vacuum/argon flush, the mixture was heated at 100 C. overnight. After this time the reaction was cooled to room temperature. It was then filtered and the filtrate was evaporated under reduced pressure. The residue was purified by silica-gel column chromatography eluting with 3:1 petroleum ether/ethyl acetate to afford 114a (700 mg, 22%) as a yellow solid. MS: [M+H]+ 336
22%	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℃;Inert atmosphere;	Example 111a (S)-tert-Butyl 3-Ethyl-4-(6-nitropyridin-3-yl)piperazine-1-carboxylate 111a A 250-mL single-neck round-bottomed flask equipped with a magnetic stirrer and a reflux condenser was charged with 1,4-dioxane (50 mL), 5-bromo-2-nitropyridine (2.02 g, 10 mmol), <strong>[928025-56-3](S)-tert-butyl 3-ethylpiperazine-1-carboxylate</strong> (2.14 g, 10.0 mmol), Pd2(dba)3 (458 mg, 0.50 mmol), XantPhos (576 mg, 1.0 mmol), and cesium carbonate (6.52 g, 20 mmol). After three cycles of vacuum/argon flush, the mixture was heated at 100 C. overnight. After this time the reaction was cooled to room temperature. It was then filtered and the filtrate was evaporated under reduced pressure. The residue was purified by silica-gel column chromatography eluting with 3:1 petroleum ether/ethyl acetate to afford 111a (700 mg, 22%) as a yellow solid. MS: [M+H]+ 336
22%	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℃;Inert atmosphere;	Example 161a (S)-tert-Butyl 3-Ethyl-4-(6-nitropyridin-3-yl)piperazine-1-carboxylate 161a A 250-mL single-neck round-bottomed flask equipped with a magnetic stirrer and a reflux condenser was charged with 1,4-dioxane (50 mL), 5-bromo-2-nitropyridine (2.02 g, 10 mmol), <strong>[928025-56-3](S)-tert-butyl 3-ethylpiperazine-1-carboxylate</strong> (2.14 g, 10.0 mmol), Pd2(dba)3 (458 mg, 0.50mmol), XantPhos (576 mg, 1.0 mmol), and cesium carbonate (6.52 g, 20 mmol). After three cycles of vacuum/argon flush, the mixture was heated at 100C overnight. After this time the reaction was cooled to room temperature. It was then filtered and the filtrate was evaporated under reduced pressure. The residue was purified by silica-gel column chromatography eluting with 3:1 petroleum ether/ethyl acetate to afford 161a (700 mg, 22%) as a yellow solid. MS: [M+H]+ 336

Reference： [1]Patent: US2013/116245,2013,A1 .Location in patent: Paragraph 0354
[2]Patent: US2013/116246,2013,A1 .Location in patent: Paragraph 0287; 0288
[3]Patent: EP2773638,2015,B1 .Location in patent: Paragraph 0557; 0558
[4]Journal of Medicinal Chemistry,2018,vol. 61,p. 2227 - 2245

3
[ 928025-56-3 ]
[ 1433850-50-0 ]

Reference： [1]Patent: US2013/116245,2013,A1
[2]Patent: US2013/116246,2013,A1
[3]Patent: EP2773638,2015,B1
[4]Journal of Medicinal Chemistry,2018,vol. 61,p. 2227 - 2245

4
[ 928025-56-3 ]
[ 1433989-74-2 ]

Reference： [1]Patent: US2013/116245,2013,A1

5
[ 928025-56-3 ]
[ 1433989-23-1 ]

Reference： [1]Patent: US2013/116245,2013,A1

6
[ 928025-56-3 ]
[ 1433850-35-1 ]

Reference： [1]Patent: US2013/116245,2013,A1
[2]Patent: US2013/116246,2013,A1
[3]Patent: EP2773638,2015,B1
[4]Journal of Medicinal Chemistry,2018,vol. 61,p. 2227 - 2245

7
[ 928025-56-3 ]
[ 1433850-40-8 ]

Reference： [1]Patent: US2013/116245,2013,A1
[2]Patent: US2013/116246,2013,A1
[3]Patent: EP2773638,2015,B1
[4]Journal of Medicinal Chemistry,2018,vol. 61,p. 2227 - 2245

8
[ 928025-56-3 ]
[ 1433850-45-3 ]

Reference： [1]Patent: US2013/116245,2013,A1
[2]Patent: US2013/116246,2013,A1
[3]Patent: EP2773638,2015,B1
[4]Journal of Medicinal Chemistry,2018,vol. 61,p. 2227 - 2245

9
[ 928025-56-3 ]
[ 1433850-57-7 ]

Reference： [1]Patent: US2013/116245,2013,A1
[2]Patent: US2013/116246,2013,A1
[3]Patent: EP2773638,2015,B1
[4]Journal of Medicinal Chemistry,2018,vol. 61,p. 2227 - 2245

10
[ 928025-56-3 ]
[ 1433990-17-0 ]

Reference： [1]Patent: US2013/116245,2013,A1

11
[ 928025-56-3 ]
[ 1433989-44-6 ]

Reference： [1]Patent: US2013/116245,2013,A1

12
[ 928025-56-3 ]
[ 1433990-28-3 ]

Reference： [1]Patent: US2013/116245,2013,A1

13
[ 928025-56-3 ]
[ 1433989-50-4 ]

Reference： [1]Patent: US2013/116245,2013,A1

14
[ 928025-56-3 ]
[ 1433990-35-2 ]

Reference： [1]Patent: US2013/116245,2013,A1

15
[ 928025-56-3 ]
[ 1433989-53-7 ]

Reference： [1]Patent: US2013/116245,2013,A1

16
[ 928025-56-3 ]
2-(5-(5-(2-ethyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2(1H)-yl)benzyl acetate [ No CAS ]

Reference： [1]Patent: US2013/116245,2013,A1

17
[ 928025-56-3 ]
[ 1433989-54-8 ]

Reference： [1]Patent: US2013/116245,2013,A1

18
[ 928025-56-3 ]
[ 1211527-74-0 ]
[ 1435953-85-7 ]

Yield	Reaction Conditions	Operation in experiment
23.5%	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 - 80℃; for 54h;	Intermediate 4 (2.33 mmol) and fert-butyl (35)-3-ethylpiperazine-l-carboxylate (0.5 g, 2.33 mmol) in DMF (10 mL) were heated at 80C with DIPEA (3.5 mmol) for 6 h. After cooling, the reaction mixture was stirred at room temperature for 2 days, then concentrated in vacuo. The residue was partitioned between EtOAc and brine, then the organic layers were dried over sodium sulfate and concentrated in vacuo. The resulting crude material was purified by column chromatography (silica gel: 100-200 mesh, 100% EtOAc) to give the title compound (200 mg, 23.5%) as a white foam. LCMS (ES+) 365(M+H)+, RT 1.02 minutes (method 3).
23.5%	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 - 80℃; for 48h;	Intermediate 7 tert-Butyl (3S)-4-(5-aminothiazolo[5,4-d]pyrimidin-7-yl)-3-ethylpiperazine-1-carboxylate [0227] Intermediate 4 (2.33 mmol) and <strong>[928025-56-3]tert-butyl (3S)-3-ethylpiperazine-1-carboxylate</strong> (0.5 g, 2.33 mmol) in DMF (10 mL) were heated at 80 C. with DIPEA (3.5 mmol) for 6 h. After cooling, the reaction mixture was stirred at room temperature for 2 days, then concentrated in vacuo. The residue was partitioned between EtOAc and brine, then the organic layers were dried over sodium sulfate and concentrated in vacuo. The resulting crude material was purified by column chromatography (silica gel: 100-200 mesh, 100% EtOAc) to give the title compound (200 mg, 23.5%) as a white foam. LCMS (ES+) 365(M+H)+, RT 1.02 minutes (method 3).

Reference： [1]Patent: WO2013/68458,2013,A1 .Location in patent: Page/Page column 40
[2]Patent: US2014/315885,2014,A1 .Location in patent: Paragraph 0227

19
[ 928025-56-3 ]
[ 1433850-63-5 ]

Reference： [1]Patent: US2013/116246,2013,A1

20
[ 928025-56-3 ]
[ 1433846-03-7 ]

Reference： [1]Patent: US2013/116246,2013,A1

21
[ 928025-56-3 ]
[ 1433850-68-0 ]

Reference： [1]Patent: US2013/116246,2013,A1

22
[ 928025-56-3 ]
[ 1433846-09-3 ]

Reference： [1]Patent: US2013/116246,2013,A1

23
[ 928025-56-3 ]
[ 5604-46-6 ]
[ 1616415-61-2 ]

Yield	Reaction Conditions	Operation in experiment
99%	With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 20 - 120℃;	To a solution of tert-butyl (3S)-3-ethylpiperazine-l -carboxylate (0.5 g, 2.3 mmol) and 2-amino-4,6-dichloropyrimidine-5-carbaldehyde (0.45 g) in 1,4-dioxane (8.0 mL) was added DIPEA (1.2 mL, 7.0 mmol). The reaction mixture was heated at 120C overnight in a sealed Wheaton vial, then cooled and stirred at room temperature over the weekend. The solvent was removed in vacuo, and the residue was partitioned between water and DCM. The organic layers were phase separated and concentrated in vacuo to give the title compound (0.85 g, 99%) as a yellow glass. LCMS (ES+) [M+H]+ 370, RT 1.81 minutes (method 2).

Reference： [1]Patent: WO2014/96423,2014,A1 .Location in patent: Page/Page column 63

24
[ 928025-56-3 ]
[ 1616414-69-7 ]

Reference： [1]Patent: WO2014/96423,2014,A1

25
[ 928025-56-3 ]
[ 1616414-70-0 ]

Reference： [1]Patent: WO2014/96423,2014,A1

26
[ 928025-56-3 ]
[ 1616414-71-1 ]

Reference： [1]Patent: WO2014/96423,2014,A1

27
[ 928025-56-3 ]
[ 1616414-72-2 ]

Reference： [1]Patent: WO2014/96423,2014,A1

28
[ 928025-56-3 ]
[ 1616414-73-3 ]

Reference： [1]Patent: WO2014/96423,2014,A1

29
[ 928025-56-3 ]
[ 1616414-74-4 ]

Reference： [1]Patent: WO2014/96423,2014,A1

30
[ 928025-56-3 ]
[ 1616414-75-5 ]

Reference： [1]Patent: WO2014/96423,2014,A1

31
[ 928025-56-3 ]
[ 1616415-62-3 ]

Reference： [1]Patent: WO2014/96423,2014,A1

32
[ 928025-56-3 ]
4-[(2S)-2-ethylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine dihydrochloride [ No CAS ]

Reference： [1]Patent: WO2014/96423,2014,A1

33
[ 928025-56-3 ]
C₃₆H₃₈N₈O₄S [ No CAS ]

Reference： [1]Patent: EP2773638,2015,B1

34
[ 928025-56-3 ]
(S)-(4-(5-(5-(2-ethyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)pyridin-3-yl)methyl acetate [ No CAS ]

Reference： [1]Patent: EP2773638,2015,B1

35
[ 928025-56-3 ]
2-{5-[5-((S)-2-ethyl-4-oxetan-3-yl-piperazin-1-yl)-pyridin-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4'-bipyridin]-2'-yl}-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one [ No CAS ]

Reference： [1]Patent: EP2773638,2015,B1

36
[ 928025-56-3 ]
4-(5-((5-(2-ethyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-yl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2(1H)-yl)nicotinaldehyde [ No CAS ]

Reference： [1]Patent: EP2773638,2015,B1

37
[ 928025-56-3 ]
C₃₇H₄₄N₈O₄ [ No CAS ]

Reference： [1]Patent: EP2773638,2015,B1

38
[ 928025-56-3 ]
2-{4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.0^2,6]dodeca-2⁽⁶⁾,7-dien-10-yl}-4-[5-({5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl]pyridine-3-carbaldehyde [ No CAS ]

Reference： [1]Patent: EP2773638,2015,B1
[2]Journal of Medicinal Chemistry,2018,vol. 61,p. 2227 - 2245

39
[ 928025-56-3 ]
(S)-2-(5-((5-(2-ethyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-yl)amino)-3'-(hydroxymethyl)-1-methyl-6-oxo-1,6-dihydro-[3,4'-bipyridin]-2'-yl)-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one [ No CAS ]

Reference： [1]Patent: EP2773638,2015,B1
[2]Journal of Medicinal Chemistry,2018,vol. 61,p. 2227 - 2245

40
[ 928025-56-3 ]
(S)-4-(5-(5-(2-ethyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(1-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]indol-2(1H)-yl)nicotinaldehyde [ No CAS ]

Reference： [1]Patent: EP2773638,2015,B1

41
[ 928025-56-3 ]
2-(5-((5-((S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-yl)amino)-3'-(hydroxymethyl)-1-methyl-6-oxo-1,6-dihydro-[3,4'-bipyridin]-2'-yl)-6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one [ No CAS ]

Reference： [1]Patent: EP2773638,2015,B1

42
[ 928025-56-3 ]
3-(5-((5-((S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-yl)amino)-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4'-bipyridin]-2'-yl)-6,7,8,9-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyridazin-4-one [ No CAS ]

Reference： [1]Patent: EP2773638,2015,B1

43
[ 928025-56-3 ]
5-amino-3-methylisoxazolo[4,5-d]pyrimidin-7-ol [ No CAS ]
7-[(2S)-2-ethylpiperazin-1-yl]-3-methylisoxazolo[4,5-d]pyrimidin-5-amine dihydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
19%		INTERMEDIATE 11 7-[(2S)-2-Ethylpiperazin- 1 -yll-3-methylisoxazolo[4,5 -d]pyrimidin-5-amine dihydrochioride Intermediate 10 (2.70 g, 16 mmol) was slurried in phosphorus oxychioride (33 mL) and DIPEA (5.3 mL) was added. The mixture was heated at reflux for 5 h. Upon cooling, the reaction mixture was concentrated in vacuo. The brown oil was partitioned between EtOAc and water. The organic layer was dried over Na2SO4 and concentrated. The resulting crude brown oil was dissolved in DMF (10 mL) and DIPEA (1.3 mL) wasadded, followed by <strong>[928025-56-3](S)-tert-butyl 3-ethylpiperazine-1-carboxylate</strong> (0.96 g, 4.17 mmol).The reaction mixture was stirred at 70C overnight. The resulting solution wasconcentrated in vacuo, and the residue was purified by silica gel chromatography(gradient 40-100% EtOAc in isohexane). The resulting crude material was dissolved inEtOH, then 4M HC1 in 1,4-dioxane (10 mL) was added. The reaction mixture was stirredfor 2 h, then concentrated in vacuo, to give the title compound (1.0 g, 19% overall) as asticky brown solid. LCMS (ES+) MH 263, RT 0.76 minutes (method 1).

Reference： [1]Patent: WO2015/193168,A1 .Location in patent: Page/Page column 54
Patent: ,2015, .Location in patent: Page/Page column 54

44
[ 928025-56-3 ]
8-chloro-2-(methylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one [ No CAS ]
tert-butyl (3S)-4-[8-chloro-2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-ethylpiperazine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
33%		To a solution of Intermediate 13 (1 g, 4.61 mmol) in POCI3 (13 mL, 139.17 mmol) was added N,N-dimethylaniline (0.274 g, 2.26 mmol). The reaction mixture was heated at 110C for 6 h, then concentrated in vacuo. The solid obtained was triturated in pentane. To a stirred solution of the unpurified residue (1.3 g, 5.57 mmol) in THF (40 mL) were added triethylamine (6.43 mL, 46.15 mmol) and tert- butyl (3S)-3-ethylpiperazine-l -carboxylate (1.08 g, 5.08 mmol). The reaction mixture was stirred at r.t. for 12 h, then concentrated in vacuo. The residue was dissolved in EtOAc (50 mL). The organic layer was washed with water (50 mL), then dried over anhydrous sodium sulfate and concentrated in vacuo. The crude residue was purified by column chromatography (normal phase; silica gel: 100-200 mesh; 2% EtOAc in hexanes) to afford the title compound (0.62 g, 33%). deltaEta (CDC13, 400 MHz) 7.82 (s, 1H), 4.22-4.10 (m, 2H), 3.40-3.30 (m, 2H), 3.22-3.10 (m, 3H), 2.58 (s, 3H), 1.84-1.74 (m, 2H), 1.48 (s, 9H), 0.98-0.80 (m, 3H). LCMS (ES+) [M+H]+ 413.45, RT 4.20 minutes (method 4).

Reference： [1]Patent: WO2015/193169,A1 .Location in patent: Page/Page column 66; 67
Patent: ,2015, .Location in patent: Page/Page column 66; 67

45
[ 928025-56-3 ]
4-chloro-8-methyl-2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazine [ No CAS ]
tert-butyl (3S)-3-ethyl-4-[8-methyl-2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]-triazin-4-yl]piperazine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
77.9%	With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 60h;	Intermediate 16 (80% purity, 2.67 g, 9.95 mmol) was dissolved in THF (50 mL) and DIPEA (17.5 mL, 100.47 mmol) was added. tert-Butyl (3S)-3-ethyl- piperazine-1 -carboxylate (2.22 g, 10.36 mmol) was added and the reaction mixture was stirred at r.t. for approximately 60 h. The reaction mixture was concentrated in vacuo and the residue was partitioned between EtOAc (100 mL) and water (50 mL). The organic phase was washed with brine (50 mL), dried with anhydrous sodium sulfate and concentrated in vacuo. The residue was purified by flash column chromatography on silica (gradient elution with 0-20% EtO Ac/heptane) to afford the title compound (3.2 g, 77.9%) as a yellow gum. deltaEta (CDC13, 400 MHz) 7.71 (s, 1H), 5.58 (br s, 2H), 4.30-4.00 (m, 2H), 3.36 (t, J 11.9 Hz, 1H), 3.15 (br s, 1H), 2.98 (br s, 1H), 2.55 (s, 3H), 2.20 (s, 3H), 1.82-1.70 (m, 2H), 1.49 (s, 9H), 0.92 (t, J 6.7 Hz, 3H).

Reference： [1]Patent: WO2015/193169,A1 .Location in patent: Page/Page column 68; 69
Patent: ,2015, .Location in patent: Page/Page column 68; 69

46
[ 54346-19-9 ]
[ 928025-56-3 ]
tert-butyl (3S)-3-ethyl-4-[2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-piperazine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%	With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 0 - 20℃; for 2h;	Intermediate 9 (0.99 g, 5.4 mmol) was suspended in phosphorus oxychloride (15.2 mL, 163.4 mmol) and N,N-dimethylaniline (0.34 mL, 2.72 mmol) was added. The mixture was heated at 105C (reflux) for 3 h. The resulting yellow-green solution was cooled to r.t. and concentrated in vacuo. The residue was azeotroped with toluene (2 x 50 mL) and dried thoroughly. The resulting yellow-green gum was dissolved in THF (40 mL) and the mixture was cooled to 0C. DIPEA (7.81 mL, 44.85 mmol) was added, followed by tert-butyl (3S)-3-ethylpiperazine-l-carboxylate (1.08 g, 5.38 mmol), then the mixture was stirred at r.t. for 2 h. The mixture was evaporated to dryness, reconstituted in EtOAc (100 mL) and washed with saturated aqueous sodium bicarbonate solution (100 mL) followed by brine (100 mL), then dried (sodium sulfate), filtered and concentrated in vacuo. The residue was purified by flash column chromatography (Isolera 4, SNAP 100 g), using 0-50% TBME in heptane as eluent, to yield the title compound (8.26 g, 78%) as a yellow oil. LCMS (ES+) [M+H]+ 379, RT 1.64 minutes (method 3).

Reference： [1]Patent: WO2015/193169,A1 .Location in patent: Page/Page column 55; 70
Patent: ,2015, .Location in patent: Page/Page column 55; 70

47
[ 928025-56-3 ]
(2S)-2-ethyl-1-methylpiperazine dihydrochloride [ No CAS ]

Reference： [1]Patent: US2019/284198,2019,A1

48
[ 928025-56-3 ]
tert-butyl 8-[(3S)-3-ethyl-4-methylpiperazin-1-yl]-7-methyl-5-oxo-1,5-dihydro-2H-chromeno[3,4-c]pyridine-3(4H)-carboxylate [ No CAS ]

Reference： [1]Patent: US2019/284198,2019,A1

49
[ 928025-56-3 ]
8-[(3S)-3-ethyl-4-methylpiperazin-1-yl]-7-methyl-1,2,3,4-tetrahydro-5H-chromeno[3,4-c]pyridin-5-one dihydrochloride [ No CAS ]

Reference： [1]Patent: US2019/284198,2019,A1

50
[ 928025-56-3 ]
N-[4-({8-[(3 S)-3-ethyl-4-methylpiperazin-1-yl]-7-methyl-5-oxo-1,5-dihydro-2H-chromeno[3,4-c]pyridin-3 (4H)-yl}carbonyl)-2-(trifluoromethoxy)phenyl]methanesulfonamide [ No CAS ]

Reference： [1]Patent: US2019/284198,2019,A1

51
[ 50-00-0 ]
[ 928025-56-3 ]
tert-butyl (3S)-3-ethyl-4-methylpiperazine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; sodium tris(acetoxy)borohydride;	[Step 1] tert-Butyl (3S)-3-ethyl-4-methylpiperazine-1-carboxylate To a solution of <strong>[928025-56-3]tert-butyl (3S)-3-ethyl piperazine-1-carboxylate</strong> (2.0 g) in dichloromethane (20 ml), a 37% aqueous solution of formalin (3.4 ml) was added at room temperature. The reaction solution was ice-cooled and sodium triacetoxyborohydride (3.0 g) was added thereto. After that, the temperature of the reaction solution was gradually returned to room temperature and the reaction solution was stirred for 4 hours. To the reaction solution, a 1 N aqueous solution of sodium hydroxide (50 ml) was added. The reaction solution was stirred and dichloromethane and water were added, and the layers were separated. The organic layer was dried over anhydrous sodium sulfate, filtered and concentrated. The residue was purified by silica gel column chromatography (0-10% methanol/dichloromethane) to obtain the title compound (2.14 g) as an oily substance. 1H-NMR (CDCl3) delta: 4.04-3.69 (2H, m), 3.05 (1H, t, J=11.0 Hz), 2.90-2.53 (2H, m), 2.29 (3H, s), 2.24-2.13 (1H, m), 1.94-1.85 (1H, m), 1.74-1.62 (1H, m), 1.49-1.30 (10H, m), 0.92 (3H, t, J=7.9 Hz). MS (ESI/APCI) m/z: 229 [M+H]+

Reference： [1]Patent: US2019/284198,2019,A1

52
[ 928025-56-3 ]
6-cyano-1-methyl-2-oxo-1,2-dihydro-1,5-naphthyridin-4- yl trifluoromethanesulfonate [ No CAS ]
tert-butyl (S)-4-(6-cyano-1-methyl-2-oxo-1,2-dihydro-1,5-naphthyridin-4-yl)-3-ethylpiperazine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
11.66%	With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 80℃; for 2h;	To a solution of <strong>[928025-56-3]tert-butyl (S)-3-ethylpiperazine-1-carboxylate</strong> (150 mg, 0.700 mmol), 6-cyano-1-methyl-2-oxo-1,2-dihydro-1,5-naphthyridin-4-yl (1066) trifluoromethanesulfonate (187 mg, 0.560 mmol) in acetonitrile (2 mL) was added DIPEA (0.244 mL, 1.400 mmol). The reaction mixture was heated to 80 C for 2 h. The reaction mixture was diluted with water and extracted twice with ethyl acetate (20 mL). The organic layer was separated, dried over Na2SO4 and evaporated to dryness. The crude material was purified by ISCO (Column: 24 g RediSep silica, Solvent run: 0-50 % EtOAc in petroleum ether). The product was eluted at 30 % EtOAc in petroleum ether to afford tert-butyl (S)-4-(6-cyano-1-methyl-2-oxo-1,2-dihydro-1,5-naphthyridin-4-yl)-3- ethylpiperazine-1-carboxylate (55 mg, 0.082 mmol, 11.66 % yield); LCMS: m/z = 398.4 (M+H); rt 1.63 min. Method: AQUITY UPLC BEH C18 (3.0 x 50 mm) 1.7 ^m, Mobile phase A:10 mM ammonium acetate:acetonitrile (95:5) Mobile phase B:10 mM ammonium acetate:acetonitrile(5:95), Flow: 0.7 mL/min

Reference： [1]Patent: WO2020/6018,2020,A1 .Location in patent: Page/Page column 268; 269

53
[ 27064-94-4 ]
[ 928025-56-3 ]
tert-butyl (S)-4-(bis(4-fluorophenyl)methyl)-3-ethylpiperazine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
8.8%	With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 80℃; for 2h;	To a solution of <strong>[928025-56-3]tert-butyl (S)-3-ethylpiperazine-1-carboxylate</strong> (150 mg, 0.700 mmol) and 4,4'-(chloromethylene)bis(fluorobenzene) (0.131 mL, 0.700 mmol) in acetonitrile (2 mL) was added DIPEA (0.244 mL, 1.400 mmol). The reaction mixture was heated to 80 C for 2 h. and diluted with water. The mixture was extracted twice with ethyl acetate (20 mL). The organic layer was separated, dried over Na2SO4 and evaporated to dryness. The crude was purified by ISCO (Column: 24 g RediSep silica, Solvent run: 0-50 % EtOAc in petroleum ether). The product was eluted at 30 % EtOAc in petroleum ether to afford tert-butyl (S)-4-(bis(4-fluorophenyl)methyl)-3- ethylpiperazine-1-carboxylate (50 mg, 8.8 % yield); LCMS: m/z = 417.4 (M+H); rt 2.39 min. Method: AQUITY UPLC BEH C18 (3.0 x 50 mm) 1.7 ^m, Mobile phase A:10 mM ammonium acetate:acetonitrile (95:5) Mobile phase B: 10 mM ammonium (1077) acetate:acetonitrile (5:95), Flow: 0.7 mL/min

Reference： [1]Patent: WO2020/6018,2020,A1 .Location in patent: Page/Page column 271

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Precautionary Statements-General
Code	Phrase
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P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
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Response
Code	Phrase
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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
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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.
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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.
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P401
P402	Store in a dry place.
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P411
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P413
P420	Store away from other materials.
P422
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

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. 928025-56-3 ] {[proInfo.proName]}

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[ 928025-56-3 ] Synthesis Path-Downstream 1~53

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Amides

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Aliphatic Heterocycles

Piperazines

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