[ CAS No. 5325-94-0 ]

Name: 5325-94-0|Ethyl piperidine-1-carboxylate|95%
Brand: Ambeed
SKU: A213549
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Quality Control of [ 5325-94-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 5325-94-0 ]

CAS No. :	5325-94-0	MDL No. :	MFCD00047470
Formula :	C₈H₁₅NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSPVHAUJXLGZHP-UHFFFAOYSA-N
M.W :	157.21	Pubchem ID :	21399
Synonyms :

Calculated chemistry of [ 5325-94-0 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.94
TPSA :	29.54 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	5.44 mg/ml ; 0.0346 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	4.31 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	13.3 mg/ml ; 0.0847 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Safety of [ 5325-94-0 ]

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 [ 5325-94-0 ]

* 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 [ 5325-94-0 ]
Downstream synthetic route of [ 5325-94-0 ]

[ 5325-94-0 ] Synthesis Path-Upstream 1~28

1
[ 5325-94-0 ]
[ 6457-49-4 ]

Reference： [1] Patent: US5081128, 1992, A,

2
[ 110-89-4 ]
[ 541-41-3 ]
[ 5325-94-0 ]

Reference： [1] Heterocycles, 1995, vol. 40, # 1, p. 79 - 84
[2] Farmaco, Edizione Scientifica, 1985, vol. 40, # 8, p. 581 - 588
[3] Journal of Physical Chemistry A, 1999, vol. 103, # 17, p. 3155 - 3162
[4] Chemische Berichte, 1882, vol. 15, p. 425
[5] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1912, vol. 81, p. 297
[6] Journal of Organic Chemistry, 1994, vol. 59, # 5, p. 1095 - 1101
[7] Molecules, 2011, vol. 16, # 7, p. 5963 - 5974
[8] Acta Poloniae Pharmaceutica - Drug Research, 2018, vol. 75, # 3, p. 649 - 658

3
[ 110-89-4 ]
[ 50893-36-2 ]
[ 5325-94-0 ]

Reference： [1] Synthesis, 1986, # 8, p. 627 - 632

4
[ 110-89-4 ]
[ 105-58-8 ]
[ 5325-94-0 ]

Reference： [1] Journal of Catalysis, 2002, vol. 205, # 1, p. 199 - 204
[2] RSC Advances, 2016, vol. 6, # 82, p. 78576 - 78584

5
[ 1039553-33-7 ]
[ 5325-94-0 ]
[ 67902-44-7 ]

Reference： [1] Journal of Organic Chemistry, 2008, vol. 73, # 16, p. 6166 - 6171

6
[ 97463-22-4 ]
[ 5325-94-0 ]
[ 67242-75-5 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 9-10, p. 377 - 389

7
[ 77120-00-4 ]
[ 5325-94-0 ]
[ 67242-74-4 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 9-10, p. 377 - 389

8
[ 98450-79-4 ]
[ 5325-94-0 ]

Reference： [1] Archiv der Pharmazie (Weinheim, Germany), 1986, vol. 319, # 8, p. 694 - 704

9
[ 110-89-4 ]
[ 93228-50-3 ]
[ 5325-94-0 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1984, vol. 32, # 6, p. 2174 - 2181

10
[ 817-87-8 ]
[ 5325-94-0 ]

Reference： [1] Heterocycles, 1987, vol. 25, p. 433 - 436

11
[ 110-89-4 ]
[ 74-96-4 ]
[ 124-38-9 ]
[ 5325-94-0 ]

Reference： [1] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 5, p. 1534 - 1538

12
[ 50339-66-7 ]
[ 5325-94-0 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 9-10, p. 377 - 389
[2] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 9-10, p. 377 - 389

13
[ 110-89-4 ]
[ 383-63-1 ]
[ 5325-94-0 ]

Reference： [1] Journal of the American Chemical Society, 1954, vol. 76, p. 2990,2992

14
[ 110-89-4 ]
[ 124-38-9 ]
[ 122-51-0 ]
[ 100-74-3 ]
[ 2591-86-8 ]
[ 5325-94-0 ]

Reference： [1] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 2, p. 455 - 458

15
[ 110-89-4 ]
[ 6829-41-0 ]
[ 5325-94-0 ]

Reference： [1] Journal of Organic Chemistry, 1956, vol. 21, p. 1358,1360

16
[ 110-89-4 ]
[ 5408-04-8 ]
[ 5325-94-0 ]

Reference： [1] Journal of Organic Chemistry, 1956, vol. 21, p. 1358,1360

17
[ 110-89-4 ]
[ 3741-66-0 ]
[ 5325-94-0 ]
[ 776-75-0 ]

Reference： [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1152,1155

18
[ 541-41-3 ]
[ 97463-22-4 ]
[ 5325-94-0 ]
[ 67242-75-5 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 9-10, p. 377 - 389

19
[ 110-89-4 ]
[ 18417-40-8 ]
[ 5325-94-0 ]

Reference： [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1901, vol. 133, p. 104[2] Bulletin de la Societe Chimique de France, 1902, vol. <3> 27, p. 1172

20
[ 110-89-4 ]
[ 36955-31-4 ]
[ 5325-94-0 ]
[ 44414-28-0 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 635 - 642

21
[ 110-89-4 ]
[ 140410-40-8 ]
[ 5325-94-0 ]
[ 140410-31-7 ]

Reference： [1] Chemische Berichte, 1992, vol. 125, # 6, p. 1501 - 1506

22
[ 110-89-4 ]
[ 3278-35-1 ]
[ 74-88-4 ]
[ 5325-94-0 ]
[ 56525-81-6 ]

Reference： [1] Phosphorus and Sulfur and the Related Elements, 1983, vol. 15, p. 245 - 252

23
[ 110-89-4 ]
[ 3278-35-1 ]
[ 5325-94-0 ]
[ 56525-81-6 ]
[ 28563-38-4 ]
[ 44414-28-0 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 635 - 642

24
[ 110-89-4 ]
[ 3878-46-4 ]
[ 5325-94-0 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1901, vol. <3> 25, p. 634
[2] Bulletin de la Societe Chimique de France, 1901, vol. <3> 25, p. 634

25
[ 110-89-4 ]
[ 3878-46-4 ]
[ 5325-94-0 ]
[ 108-95-2 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1901, vol. <3> 25, p. 634

26
[ 5325-94-0 ]
[ 580-13-2 ]
[ 613-56-9 ]

Reference： [1] Journal of Physical Chemistry A, 1999, vol. 103, # 17, p. 3155 - 3162

27
[ 5325-94-0 ]
[ 4541-70-2 ]
[ 613-56-9 ]

Reference： [1] Heterocycles, 1995, vol. 40, # 1, p. 79 - 84

28
[ 5325-94-0 ]
[ 24424-99-5 ]
[ 142851-03-4 ]

Reference： [1] Patent: US2004/44015, 2004, A1,

[ 5325-94-0 ] Synthesis Path-Downstream 1~68

1
[ 110-89-4 ]
[ 383-63-1 ]
[ 5325-94-0 ]

Reference： [1]Journal of the American Chemical Society,1954,vol. 76,p. 2990,2992

2
[ 110-89-4 ]
[ 6829-41-0 ]
[ 5325-94-0 ]

Reference： [1]Journal of Organic Chemistry,1956,vol. 21,p. 1358,1360

3
[ 110-89-4 ]
[ 3741-66-0 ]
[ 5325-94-0 ]
[ 776-75-0 ]

Reference： [1]Journal of Organic Chemistry,1958,vol. 23,p. 1152,1155

4
[ 110-89-4 ]
[ 3878-46-4 ]
[ 5325-94-0 ]

Reference： [1]Bulletin de la Societe Chimique de France,1901,vol. <3> 25,p. 634
[2]Bulletin de la Societe Chimique de France,1901,vol. <3> 25,p. 634

5
[ 110-89-4 ]
[ 3878-46-4 ]
[ 5325-94-0 ]
[ 108-95-2 ]

Reference： [1]Bulletin de la Societe Chimique de France,1901,vol. <3> 25,p. 634

6
[ 110-89-4 ]
[ 18417-40-8 ]
[ 5325-94-0 ]

Reference： [1]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1901,vol. 133,p. 104
Bulletin de la Societe Chimique de France,1902,vol. <3> 27,p. 1172

7
[ 110-89-4 ]
[ 541-41-3 ]
[ 5325-94-0 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; at 20℃;	To a solution of appropriate amine (0.01 mol in25 mL of pyridine), 0.015 mol of ethyl chlorofor-mate was added dropwise and the content of theflask stirred at room temp for another 3-4 h. Afterthat content of flask was poured into ice cold water,a precipitate was obtained which was filtered andwashed with cold water and dried.

Reference： [1]Heterocycles,1995,vol. 40,p. 79 - 84
[2]Farmaco, Edizione Scientifica,1985,vol. 40,p. 581 - 588
[3]Journal of Physical Chemistry A,1999,vol. 103,p. 3155 - 3162
[4]Chemische Berichte,1882,vol. 15,p. 425
[5]Journal of Organic Chemistry,1994,vol. 59,p. 1095 - 1101
[6]Molecules,2011,vol. 16,p. 5963 - 5974
[7]Acta poloniae pharmaceutica,2018,vol. 75,p. 649 - 658

8
[ 110-89-4 ]
[ 5408-04-8 ]
[ 5325-94-0 ]

Reference： [1]Journal of Organic Chemistry,1956,vol. 21,p. 1358,1360

9
[ 110-89-4 ]
[ 3278-35-1 ]
[ 5325-94-0 ]
[ 56525-81-6 ]
[ 28563-38-4 ]
[ 44414-28-0 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1989,p. 635 - 642

10
[ 110-89-4 ]
[ 36955-31-4 ]
[ 5325-94-0 ]
[ 44414-28-0 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1989,p. 635 - 642

11
[ 110-89-4 ]
[ 50893-36-2 ]
[ 5325-94-0 ]

Reference： [1]Synthesis,1986,p. 627 - 632

12
[ 110-89-4 ]
[ 140410-40-8 ]
[ 5325-94-0 ]
[ 140410-31-7 ]

Reference： [1]Chemische Berichte,1992,vol. 125,p. 1501 - 1506

13
[ 110-89-4 ]
[ 93228-50-3 ]
[ 5325-94-0 ]

Reference： [1]Chemical and pharmaceutical bulletin,1984,vol. 32,p. 2174 - 2181

14
[ 110-89-4 ]
[ 3278-35-1 ]
[ 74-88-4 ]
[ 5325-94-0 ]
[ 56525-81-6 ]

Reference： [1]Phosphorus and Sulfur and the Related Elements,1983,vol. 15,p. 245 - 252

15
[ 98-03-3 ]
[ 5325-94-0 ]
[ 18812-51-6 ]
[ 125506-90-3 ]

Reference： [1]Tetrahedron,1989,vol. 45,p. 4415 - 4430

16
[ 67-56-1 ]
[ 5325-94-0 ]
[ 91658-42-3 ]

Reference： [1]Chemistry - A European Journal,2005,vol. 11,p. 6192 - 6196
[2]Molecules,2011,vol. 16,p. 5963 - 5974
[3]Chemistry Letters,2009,vol. 38,p. 160 - 161
[4]Synthesis,1987,p. 242 - 245

17
[ 5325-94-0 ]
[ 120-57-0 ]
[ 78-38-6 ]
N,N-pentamethylene methyl-2 (methylenedioxy-3,4 phenyl)-3 propene-2 amide [ No CAS ]

Reference： [1]Tetrahedron,1989,vol. 45,p. 4415 - 4430

18
[ 5325-94-0 ]
[ 78-38-6 ]
[ 125506-53-8 ]

Reference： [1]Tetrahedron,1989,vol. 45,p. 4415 - 4430

19
[ 5325-94-0 ]
[ 18812-51-6 ]
[ 125506-55-0 ]

Reference： [1]Tetrahedron,1989,vol. 45,p. 4415 - 4430

20
[ 5325-94-0 ]
[ 78-38-6 ]
[ 104-88-1 ]
[ 125506-86-7 ]

Reference： [1]Tetrahedron,1989,vol. 45,p. 4415 - 4430

21
[ 5325-94-0 ]
[ 78-38-6 ]
[ 123-11-5 ]
[ 125506-87-8 ]

Reference： [1]Tetrahedron,1989,vol. 45,p. 4415 - 4430

22
[ 5325-94-0 ]
[ 108-93-0 ]
cyclohexyl piperidine-1-carboxylate [ No CAS ]

Reference： [1]Farmaco, Edizione Scientifica,1985,vol. 40,p. 581 - 588

23
[ 5325-94-0 ]
[ 71-36-3 ]
[ 27000-74-4 ]

Reference： [1]Farmaco, Edizione Scientifica,1985,vol. 40,p. 581 - 588

24
[ 5325-94-0 ]
[ 33485-71-1 ]

Reference： [1]Chemistry Letters,1984,p. 1063 - 1066

25
[ 5325-94-0 ]
[ 17506-94-4 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 3699 - 3701

26
[ 5325-94-0 ]
[ 13939-69-0 ]

Reference： [1]Synthetic Communications,1987,vol. 17,p. 1887 - 1892

27
[ 817-87-8 ]
1,1-piperidinopropene [ No CAS ]
[ 5325-94-0 ]
1-(5-Methyl-3H-[1,2,3]triazol-4-yl)-piperidine [ No CAS ]

Reference： [1]Heterocycles,1987,vol. 25,p. 433 - 436

28
[ 541-41-3 ]
[ 97463-22-4 ]
[ 5325-94-0 ]
[ 67242-75-5 ]

Reference： [1]Bulletin de la Societe Chimique de France,1984,vol. 2,p. 377 - 389

29
[ 97463-22-4 ]
[ 5325-94-0 ]
[ 67242-75-5 ]

Reference： [1]Bulletin de la Societe Chimique de France,1984,vol. 2,p. 377 - 389

30
[ 77120-00-4 ]
[ 5325-94-0 ]
[ 67242-74-4 ]

Reference： [1]Bulletin de la Societe Chimique de France,1984,vol. 2,p. 377 - 389

31
[ 98450-79-4 ]
[ 5325-94-0 ]
α-Keto-γ-phenyl-γ-(2'-oxocyclohexenyl)-methylbutyrate [ No CAS ]

Reference： [1]Archiv der Pharmazie,1986,vol. 319,p. 694 - 704

32
[ 110-89-4 ]
[ 74-96-4 ]
[ 124-38-9 ]
[ 5325-94-0 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1989,vol. 62,p. 1534 - 1538

33
[ 110-89-4 ]
[ 124-38-9 ]
[ 122-51-0 ]
[ 100-74-3 ]
[ 2591-86-8 ]
[ 5325-94-0 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1989,vol. 62,p. 455 - 458

34
[ 5325-94-0 ]
3,3-dibromo-1-ethoxycarbonyl-2-hydroxypiperidine [ No CAS ]

Reference： [1]Gazzetta Chimica Italiana,1984,vol. 114,p. 83 - 84

35
[ 5325-94-0 ]
[ 109-72-8 ]
[ 502-56-7 ]

Reference： [1]Heterocycles,1995,vol. 40,p. 79 - 84

36
[ 5325-94-0 ]
[ 14774-77-7 ]
[ 90-96-0 ]

Reference： [1]Heterocycles,1995,vol. 40,p. 79 - 84

37
[ 5325-94-0 ]
[ 598-30-1 ]
[ 19549-84-9 ]

Reference： [1]Heterocycles,1995,vol. 40,p. 79 - 84

38
[ 5325-94-0 ]
[ 6699-93-0 ]
[ 1018-97-9 ]

Reference： [1]Heterocycles,1995,vol. 40,p. 79 - 84

39
[ 5325-94-0 ]
[ 368-49-0 ]
[ 1868-00-4 ]

Reference： [1]Heterocycles,1995,vol. 40,p. 79 - 84

40
[ 5325-94-0 ]
[ 3002-94-6 ]
[ 1121-37-5 ]

Reference： [1]Heterocycles,1995,vol. 40,p. 79 - 84

41
[ 5325-94-0 ]
[ 4541-70-2 ]
[ 613-56-9 ]

Reference： [1]Heterocycles,1995,vol. 40,p. 79 - 84

42
[ 5325-94-0 ]
[ 95070-94-3 ]
[ 22679-40-9 ]

Reference： [1]Heterocycles,1995,vol. 40,p. 79 - 84

43
[ 5325-94-0 ]
[ 14474-59-0 ]
[ 605-78-7 ]

Reference： [1]Heterocycles,1995,vol. 40,p. 79 - 84

44
[ 5325-94-0 ]
[ 402-43-7 ]
[ 21221-91-0 ]

Reference： [1]Journal of the American Chemical Society,1995,vol. 117,p. 11205 - 11210

45
[ 5325-94-0 ]
[ 60-29-7 ]
lithium alanate [ No CAS ]
[ 626-67-5 ]

Reference： [1]Archiv der Pharmazie,1955,vol. 288,p. 469,472

46
[ 5325-94-0 ]
[ 13406-98-9 ]

Reference： [1]International Journal of Chemical Kinetics,2005,vol. 37,p. 383 - 389

47
[ 50339-66-7 ]
[ 5325-94-0 ]

Reference： [1]Bulletin de la Societe Chimique de France,1984,vol. 2,p. 377 - 389
[2]Bulletin de la Societe Chimique de France,1984,vol. 2,p. 377 - 389

48
[ 5325-94-0 ]
[ 89690-65-3 ]