[ CAS No. 2817-71-2 ] {[proInfo.proName]}

Name: 2817-71-2|1-Ethylpyrazole|98%
Brand: Ambeed
SKU: A679992
Price: 9.0 USD
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Quality Control of [ 2817-71-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2817-71-2 ]

SDS Specification

Alternatived Products of [ 2817-71-2 ]

Product Details of [ 2817-71-2 ]

CAS No. :	2817-71-2	MDL No. :	MFCD03444367
Formula :	C₅H₈N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLNMQGISZVYIIK-UHFFFAOYSA-N
M.W :	96.13	Pubchem ID :	498446
Synonyms :

Calculated chemistry of [ 2817-71-2 ]

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.3
TPSA :	17.82 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	13.8 mg/ml ; 0.144 mol/l
Class :	Very soluble
Log S (Ali) :	0.17
Solubility :	142.0 mg/ml ; 1.47 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	7.38 mg/ml ; 0.0767 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 2817-71-2 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2817-71-2 ]

* 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 [ 2817-71-2 ]
Downstream synthetic route of [ 2817-71-2 ]

[ 2817-71-2 ] Synthesis Path-Upstream 1~6

1
[ 288-13-1 ]
[ 74-96-4 ]
[ 2817-71-2 ]

Reference： [1] Russian Journal of Organic Chemistry, 2006, vol. 42, # 4, p. 550 - 554
[2] Bulletin de la Societe Chimique de France, 1986, # 1, p. 129 - 132
[3] Patent: WO2015/97123, 2015, A1, . Location in patent: Page/Page column 132; 164
[4] Journal of Materials Chemistry C, 2016, vol. 4, # 35, p. 8235 - 8244

2
[ 288-13-1 ]
[ 540-51-2 ]
[ 2817-71-2 ]

Reference： [1] Patent: CN107501181, 2017, A, . Location in patent: Paragraph 0016; 0018

3
[ 288-13-1 ]
[ 75-03-6 ]
[ 2817-71-2 ]

Reference： [1] Synthetic Communications, 1990, vol. 20, # 18, p. 2849 - 2853
[2] Journal of Chemical Thermodynamics, 1999, vol. 31, # 1, p. 129 - 138
[3] Patent: WO2013/19690, 2013, A1, . Location in patent: Paragraph 00702; 00932

4
[ 2817-71-2 ]
[ 71229-85-1 ]

Reference： [1] Inorganic Chemistry, 2012, vol. 51, # 17, p. 9385 - 9394

5
[ 68-12-2 ]
[ 2817-71-2 ]
[ 304903-10-4 ]

Reference： [1] Russian Chemical Bulletin, 2014, vol. 63, # 2, p. 443 - 456[2] Izv. Akad. Nauk, Ser. Khim., 2014, # 2, p. 443 - 456,14
[3] Patent: WO2013/19690, 2013, A1, . Location in patent: Paragraph 00702; 00932

6
[ 2817-71-2 ]
[ 304903-10-4 ]

Reference： [1] Russian Journal of Organic Chemistry, 2006, vol. 42, # 4, p. 550 - 554

[ 2817-71-2 ] Synthesis Path-Downstream 1~67

1
[ 288-13-1 ]
[ 74-96-4 ]
[ 2817-71-2 ]

Yield	Reaction Conditions	Operation in experiment
		To the suspension of sodium hydride (1.10 eq.) in tetrahydrofurane (0.20 mL/rnmol) wasadded the solution of pyrazole (1.0 eq.) in tetrahydrofurane (0.12 mL/mmol) dropwise,while the temperature was kept under 20 C. After the mixture was stirred at room temperature for 30 minutes, the appropriate halide (1.20 eq.) was added and the mixture was stirred further at same temperature for 16 hours. Next, the reaction mixture was refluxed for 15 hours. After completion the resulting precipitate was filtered off; the filtratewas concentrated then the residue was poured onto a mixture of water and ethyl acetate. The phases were separated, and the aqueous layer was extracted with ethyl acetate. The combined organic layers were dried over Na2SO4, filtered and concentrated under reduced pressure. The crude product was purified via distillation. Using 2-bromopropanc in General Procedure 9G 1-isopropylpyrazole was obtained.

Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 550 - 554
[2]Bulletin de la Societe Chimique de France,1986,p. 129 - 132
[3]Patent: WO2015/97123,2015,A1 .Location in patent: Page/Page column 132; 164
[4]Journal of Materials Chemistry C,2016,vol. 4,p. 8235 - 8244

2
[ 288-13-1 ]
[ 75-03-6 ]
[ 2817-71-2 ]

Reference： [1]Synthetic Communications,1990,vol. 20,p. 2849 - 2853
[2]Journal of Chemical Thermodynamics,1999,vol. 31,p. 129 - 138
[3]Patent: WO2013/19690,2013,A1 .Location in patent: Paragraph 00702; 00932
[4]Patent: WO2008/98104,2008,A1 .Location in patent: Page/Page column 168-169

3
[ 99-75-2 ]
[ 2817-71-2 ]
[ 87581-72-4 ]

Reference： [1]Tetrahedron,1983,vol. 39,p. 2023 - 2029

4
[ 2817-71-2 ]
[ 288-13-1 ]
[ 74-85-1 ]

Reference： [1]Bulletin de la Societe Chimique de France,1986,p. 129 - 132

7
[ 68-12-2 ]
[ 2817-71-2 ]
[chloro-(1-ethyl-1<i>H</i>-pyrazol-4-yl)-methyl]-dimethyl-amine [ No CAS ]

Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 550 - 554

8
[ 2817-71-2 ]
[ 304903-10-4 ]

Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 550 - 554

9
[ 2817-71-2 ]
1-ethyl-1H-pyrazole-4-carbaldehyde azine [ No CAS ]

Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 550 - 554

10
[ 2817-71-2 ]
N,N'-bis[(1-ethyl-1H-pyrazol-4-yl)methylidene]ethane-1,2-diamine [ No CAS ]

Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 550 - 554

11
[ 2817-71-2 ]
N,N'-bis[(1-ethyl-1H-pyrazol-4-yl)methylidene]benzene-1,4-diamine [ No CAS ]

Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 550 - 554

12
[ 2817-71-2 ]
N,N'-bis[(1-ethyl-1H-pyrazol-4-yl)methylidene]biphenyl-4,4'-diamine [ No CAS ]

Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 550 - 554

13
[ 4755-77-5 ]
[ 2817-71-2 ]
[ 1235995-82-0 ]

Yield	Reaction Conditions	Operation in experiment
		Step A: Ethyl (1-ethyl-1H-pyrazol-4-yl)-oxoacetate. <strong>[2817-71-2]N-Ethylpyrazole</strong> (20 g, 208 mmol) was mixed with 3 equivalents of ethyl chlorooxoacetate (71 mL, 624 mmol) and the mixture was heated at 90 C. for one day. Then, another 2 equivalents of ethyl chlorooxoacetate were added and the heating was continued for one more day. The reaction mixture was then diluted with EtOAc, and washed successively with 1 N NaOH and brine.

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 513 - 517
[2]Patent: US2010/184799,2010,A1 .Location in patent: Page/Page column 26-27

14
[ 2817-71-2 ]
[ 1393814-01-1 ]

Reference： [1]Inorganic Chemistry,2012,vol. 51,p. 9385 - 9394

15
[ 2817-71-2 ]
Cu(hexafluoroacetylacetonate₎₂₍4-(N-tert-butyl-N-oxylamino)-1-ethyl-1H-pyrazole)*0.5heptane [ No CAS ]

Reference： [1]Inorganic Chemistry,2012,vol. 51,p. 9385 - 9394

16
[ 2817-71-2 ]
Cu(hexafluoroacetylacetonate₎₂₍4-(N-tert-butyl-N-oxylamino)-1-ethyl-1H-pyrazole)*0.5hexane [ No CAS ]

Reference： [1]Inorganic Chemistry,2012,vol. 51,p. 9385 - 9394

17
[ 2817-71-2 ]
[ 71229-85-1 ]

Reference： [1]Inorganic Chemistry,2012,vol. 51,p. 9385 - 9394

18
[ 2817-71-2 ]
[ 1393814-08-8 ]

Reference： [1]Inorganic Chemistry,2012,vol. 51,p. 9385 - 9394

19
[ 2817-71-2 ]
C₁₀H₁₈N₂ [ No CAS ]

Reference： [1]Patent: WO2013/19690,2013,A1

20
[ 2817-71-2 ]
C₁₂H₂₂N₂O [ No CAS ]

Reference： [1]Patent: WO2013/19690,2013,A1

21
[ 2817-71-2 ]
C₁₂H₂₀N₂O [ No CAS ]

Reference： [1]Patent: WO2013/19690,2013,A1

22
[ 2817-71-2 ]
C₁₂H₁₉BrN₂O [ No CAS ]

Reference： [1]Patent: WO2013/19690,2013,A1

23
[ 2817-71-2 ]
C₁₀H₁₈N₂ [ No CAS ]

Reference： [1]Patent: WO2013/19690,2013,A1

24
[ 2817-71-2 ]
C₁₂H₂₂N₂O [ No CAS ]

Reference： [1]Patent: WO2013/19690,2013,A1

25
[ 2817-71-2 ]
C₁₂H₂₀N₂O [ No CAS ]

Reference： [1]Patent: WO2013/19690,2013,A1

26
[ 2817-71-2 ]
C₁₂H₁₉BrN₂O [ No CAS ]

Reference： [1]Patent: WO2013/19690,2013,A1

27
[ 2817-71-2 ]
[ 1421830-88-7 ]

Reference： [1]Patent: WO2013/19690,2013,A1

28
[ 2817-71-2 ]
C₂₂H₂₉N₃O₃ [ No CAS ]

Reference： [1]Patent: WO2013/19690,2013,A1

29
[ 68-12-2 ]
[ 2817-71-2 ]
[ 304903-10-4 ]

Reference： [1]Russian Chemical Bulletin,2014,vol. 63,p. 443 - 456
Izv. Akad. Nauk, Ser. Khim.,2014,p. 443 - 456,14
[2]Patent: WO2013/19690,2013,A1 .Location in patent: Paragraph 00702; 00932

30
[ 2817-71-2 ]
[ 1542102-89-5 ]

Reference： [1]Russian Chemical Bulletin,2013,vol. 62,p. 661 - 671
Izv. Akad. Nauk, Ser. Khim.,2013,vol. 62,p. 660 - 670,11

31
[ 2817-71-2 ]
[ 1542102-99-7 ]

Reference： [1]Russian Chemical Bulletin,2013,vol. 62,p. 661 - 671
Izv. Akad. Nauk, Ser. Khim.,2013,vol. 62,p. 660 - 670,11

32
[ 68-12-2 ]
[ 2817-71-2 ]
[ 902837-62-1 ]

Yield	Reaction Conditions	Operation in experiment
	With n-butyllithium; In tetrahydrofuran; at -70 - 20℃;	General procedure: To the solution of appropriate alkyl pyrazole (1 .0 eq.) in dry tetrahydrofurane (1.5 mL/mmol) n-butyllithium (1.10 eq.) was added dropwise at -70 C. The mixture was stilTed further at same temperature for 30 minutes; afterwards allowed to warm up to 0 C in approx. 30 minutes, and cooled in a dry ice bath. N,N-dimethylformamide (1.10 eq.) was added dropwise at -70 C, then the reaction mixture was stirred at room temperatureovernight. The mixture was cooled to 15 C, and saturated ammonium chloride solution was added dropwise to the mixture at 15 C, then the mixture was poured into saturated ammonium chloride solution. The phases were separated, the aqueous layer was extracted with ethyl acetate. The combined organic layers were dried over Na2SO4, and concentrated under reduced pressure. The residue was used in the next step without further purification. To the solution of the appropriate crude aldehyde (1.0 eq.) in ethanol (0.5 mL/mmol) sodium borohydride (1.30 eq.) was added portionwise at -15 C then the reaction mixture was stirred at room temperature for 1 h. The mixture was poured onto crushed ice and stirred for 16 hours. The precipitate was filtered oft and the filtrate was concentrated underreduced pressure. The oily phase was separated, and the aqueous layer was extracted with ethyl acetate. The combined organic layers were dried over Na2SO4, and concentrated to dryness.

Reference： [1]Russian Chemical Bulletin,2013,vol. 62,p. 661 - 671
Izv. Akad. Nauk, Ser. Khim.,2013,vol. 62,p. 660 - 670,11
[2]Patent: WO2015/97123,2015,A1 .Location in patent: Page/Page column 132; 164

33
[ 2817-71-2 ]
[ 172282-34-7 ]

Reference： [1]Russian Chemical Bulletin,2013,vol. 62,p. 1044 - 1051
Izv. Akad. Nauk, Ser. Khim.,2013,vol. 62,p. 1043 - 1050,8

34
[ 2817-71-2 ]
[ 407-25-0 ]
[ 1174848-25-9 ]