[ CAS No. 152533-47-6 ] {[proInfo.proName]}

Name: 152533-47-6|tert-Butyl 2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate|97%
Brand: Ambeed
SKU: A130106
Price: 33.0 USD
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Quality Control of [ 152533-47-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 152533-47-6 ]

Product Details of [ 152533-47-6 ]

CAS No. :	152533-47-6	MDL No. :	MFCD18633018
Formula :	C₁₁H₁₇NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	211.26	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 152533-47-6 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.49
TPSA :	46.61 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.85 mg/ml ; 0.0182 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	3.15 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	13.0 mg/ml ; 0.0615 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.58

Safety of [ 152533-47-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 152533-47-6 ]

* 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 [ 152533-47-6 ]

[ 152533-47-6 ] Synthesis Path-Downstream 1~88

1
[ 69045-79-0 ]
[ 152533-47-6 ]
(+/-)-endo-2-(2-Chloro-5-pyridinyl)-7-<(1,1-dimethylethoxy)carbonyl>-7-azabicyclo<2.2.1>heptan-2-ol [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 7189 - 7191
[2]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778
[3]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218

2
[ 152533-47-6 ]
(2-endo)-2-hydroxy-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

3
(2-endo)-2-hydroxy-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester [ No CAS ]
[ 152533-47-6 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218

4
(2-endo)-2-hydroxy-7-azabicyclo[2.2.1]heptanes-7-carboxylic acid tert-butyl ester [ No CAS ]
[ 152533-47-6 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

5
[ 910332-68-2 ]
[ 152533-47-6 ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 7189 - 7191

6
[ 227454-55-9 ]
[ 152533-47-6 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924
[2]Journal of the Chemical Society. Perkin transactions I,1999,p. 675 - 676

8
[ 152533-47-6 ]
[ 510748-11-5 ]
2-{4-[2-(tert-butyl-dimethyl-silanyloxy)-ethyl]-6-methoxy-pyridin-3-yl}-2-hydroxy-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

9
[ 152533-47-6 ]
[ 510748-42-2 ]
2-{2-[2-(tert-butyl-dimethyl-silanyloxy)-ethyl]-6-methoxy-pyridin-3-yl}-2-hydroxy-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

10
[ 510748-36-4 ]
[ 152533-47-6 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

11
[ 152533-47-6 ]
[ 249291-79-0 ]
(1R,2S,4S)-2-(6-Chloro-2-methyl-pyridin-3-yl)-2-hydroxy-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2003,vol. 44,p. 2971 - 2973

12
[ 152533-47-6 ]
[ 550347-54-1 ]
(1R,2S,4S)-2-(6-Chloro-4-methyl-pyridin-3-yl)-2-hydroxy-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2003,vol. 44,p. 2971 - 2973

13
[ 152533-47-6 ]
C₁₃H₁₅ClN₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

14
[ 152533-47-6 ]
C₁₃H₁₅ClN₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

15
[ 152533-47-6 ]
C₁₃H₁₅ClN₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

16
[ 152533-47-6 ]
C₁₃H₁₅ClN₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

17
[ 152533-47-6 ]
C₁₄H₁₈N₂O [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

18
[ 152533-47-6 ]
C₁₄H₁₈N₂O [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

19
[ 152533-47-6 ]
C₁₄H₁₈N₂O [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

20
[ 152533-47-6 ]
C₁₄H₁₈N₂O [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

21
[ 152533-47-6 ]
[ 510748-17-1 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

22
[ 152533-47-6 ]
[ 510748-50-2 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

23
[ 152533-47-6 ]
[ 510748-48-8 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

24
[ 152533-47-6 ]
[ 510748-15-9 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

25
[ 152533-47-6 ]
C₁₉H₂₆N₂O₃ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

26
[ 152533-47-6 ]
C₁₉H₂₆N₂O₃ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

27
[ 152533-47-6 ]
C₁₆H₁₇F₃N₂O₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

28
[ 152533-47-6 ]
C₁₅H₁₄ClF₃N₂O [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

29
[ 152533-47-6 ]
C₁₉H₂₆N₂O₃ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

30
[ 152533-47-6 ]
C₁₆H₁₇F₃N₂O₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

31
[ 152533-47-6 ]
C₁₅H₁₄ClF₃N₂O [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

32
[ 152533-47-6 ]
C₁₉H₂₆N₂O₃ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

33
[ 152533-47-6 ]
C₁₅H₁₄ClF₃N₂O [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

34
[ 152533-47-6 ]
C₁₆H₁₇F₃N₂O₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

35
[ 152533-47-6 ]
C₁₅H₁₄ClF₃N₂O [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

36
[ 152533-47-6 ]
C₁₆H₁₇F₃N₂O₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

37
[ 152533-47-6 ]
[ 510748-46-6 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

38
[ 152533-47-6 ]
[ 510748-13-7 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

39
[ 192118-47-1 ]
[ 152533-47-6 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 921 - 924

40
[ 152533-47-6 ]
[ 351019-20-0 ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2229 - 2237

41
[ 152533-47-6 ]
7-tert-butoxycarbonyl-2-endo-[(2'-fluoro-5'-pyridinyl)]-7-azabicyclo[2.2.1]heptane [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2229 - 2237

42
[ 5176-27-2 ]
[ 152533-47-6 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1999,p. 675 - 676
[2]Journal of Organic Chemistry,1996,vol. 61,p. 7189 - 7191

43
[ 227454-54-8 ]
[ 152533-47-6 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1999,p. 675 - 676

44
[ 227454-53-7 ]
[ 152533-47-6 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1999,p. 675 - 676

45
[ 152533-47-6 ]
epibatidine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 7189 - 7191
[2]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778
[3]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778
[4]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218
[5]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218

46
[ 152533-47-6 ]
(+/-)-endo-2-(2-Chloro-5-pyridinyl)-7-<(1,1-dimethylethoxy)carbonyl>-7-azabicyclo<2.2.1>heptane [ No CAS ]

47
[ 152533-47-6 ]
(+/-)-exo-2-(2-Chloro-5-pyridinyl)-7-<(1,1-dimethylethoxy)carbonyl>-7-azabicyclo<2.2.1>heptane [ No CAS ]

48
[ 181873-33-6 ]
[ 152533-47-6 ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 7189 - 7191

49
3-oxo-7-aza-bicyclo[2.2.1]hept-5-ene-2,7-dicarboxylic acid 7-tert-butyl ester 2-methyl ester [ No CAS ]
[ 152533-47-6 ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 7189 - 7191

50
[ 24424-99-5 ]
[ 152533-47-6 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778
[2]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218

51
[ 78293-47-7 ]
[ 152533-47-6 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

52
[ 152533-47-6 ]
(1R,2R,4S)-7-Benzyl-7-aza-bicyclo[2.2.1]heptan-2-ol [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

53
[ 152533-47-6 ]
O-<(+/-)-endo-2-(2-Chloro-5-pyridinyl)-7-<(1,1-dimethylethoxy)carbonyl>-7-azabicyclo<2.2.1>heptan-2-yl> S-methyl xanthate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778
[2]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218

54
[ 152533-47-6 ]
[ 140111-52-0 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

55
[ 152533-47-6 ]
3-(2-Chloro-5-pyridinyl)-1-<(1,1-dimethylethoxy)carbonyl>pyrrole [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

56
[ 152533-47-6 ]
(1S,2S,4R)-7-Aza-bicyclo[2.2.1]heptan-2-ol; compound with trifluoro-acetic acid [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

57
[ 152533-47-6 ]
(1R,2S,4S)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

58
[ 152533-47-6 ]
N-Boc-(-)-epibatidine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

59
[ 152533-47-6 ]
(+/-)-2-(2-Chloro-5-pyridinyl)-7-<(1,1-dimethylethoxy)carbonyl>-7-azabicyclo<2.2.1>hept-2-ene [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

60
[ 152533-42-1 ]
[ 152533-47-6 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

61
(+/-)-cis-1,2-Epoxy-4-<N-(phenylmethyl)amino>cyclohexane [ No CAS ]
[ 152533-47-6 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

62
(+/-)-cis-1,2-Epoxy-4-<N-(phenylmethyl)-N-(trifluoroacetyl)amino>cyclohexane [ No CAS ]
[ 152533-47-6 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

63
(1S,2R,4R)-7-Aza-bicyclo[2.2.1]heptan-2-ol; hydrochloride [ No CAS ]
[ 152533-47-6 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

64
(+/-)-exo-7-(Phenylmethyl)-7-azabicyclo<2.2.1>heptan-2-ol [ No CAS ]
[ 152533-47-6 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1771 - 1778

65
(1S,2S,4R)-7-Aza-bicyclo[2.2.1]heptan-2-ol [ No CAS ]
[ 152533-47-6 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218

66
(1R,2R,4S)-7-Benzyl-7-aza-bicyclo[2.2.1]heptan-2-ol [ No CAS ]
[ 152533-47-6 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218

67
[ 152533-47-6 ]
[ 152533-49-8 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218

68
[ 152533-47-6 ]
(1R,2R,4S)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218
[2]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218

69
[ 152533-47-6 ]
(+)-epibatidine hydrochloride [ No CAS ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218
[2]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218

70
[ 152533-47-6 ]
(-)-epibatidine hydrochloride [ No CAS ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218
[2]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218

71
(+/-)-trans-1,2-Epoxy-4-<N-(phenylmethyl)amino>cyclohexane [ No CAS ]
[ 152533-47-6 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218

72
N-Benzyl-2,2,2-trifluoro-N-(7-oxa-bicyclo[4.1.0]hept-3-yl)-acetamide [ No CAS ]
[ 152533-47-6 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1993,p. 1216 - 1218

73
[ 24424-99-5 ]
[ 910332-68-2 ]
[ 152533-47-6 ]

Yield	Reaction Conditions	Operation in experiment
64%	With hydrogenchloride; triethylamine; In ethanol; dichloromethane;	Example 12 Synthesis of 7-(t-butoxycarbonyl)-7-azabicyclo[2.2.1]heptan-2-one To 180 mg (0.970 mmol) of the diastereomer mixture obtained in Example 10, 7-(t-butoxycarbonyl)-3-methoxycarbonyl-7-azabicyclo[2.2.1]heptan-2-one, was added 3 ml of 10% HCl and the resulting mixture was heated under reflux at 100 C. for 3.5 hours. After completion of the reaction the solvent was evaporated in vacuo and the remaining water was removed by azeotropic distillation with ethanol. The crude product obtained was dissolved with 10 ml of dry methylene chloride, 169 ml (1.68 mmol) of Et3N and 292 mg (1.34 mmol) of (Boc)2O were added to the solution and the resulting mixture was stirred at room temperature for 12 hours. After completion of the reaction, the reaction mixture was poured into a saturated aqueous sodium chloride solution, then extracted with chloroform, the extract was dried with Na2SO4, then filtrated and the solvent was evaporated in vacuo. The crude product thus obtained was purified by silica gel chromatography (AcOEt:hexane=1:3) to obtain 91.0 mg of 7-(t-butoxycarbonyl)-7-azabicyclo[2.2.1]heptan-2-one. Yield 64%. Colorless oil (solidifies on standing); mp: 60-62 C.; H1-NMR (CDCl3, 300 MHz) delta: 4.55 (t, J=4.5 Hz, 1H), 4.24 (d, J=4.9 Hz, 1H), 2.50-2.43 (m, 1H), 2.09-1.51 (m, 5H), 1.53 (s, 9H); IR (CHCl3): 1760, 1690 cm-1; FAB-MS m/z 212[M+H]+; HRMS 212.1287: C11H15O3N[M+H]+ 212.1297

Reference： [1]Patent: US2002/10339,2002,A1

74
[ 1779-49-3 ]
[ 152533-47-6 ]
(+/-)-7-(1,1-dimethyl-ethoxycarbonyl)-7-azabicyclo[2.2.1]-heptan-2-ylidene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
63%	With potassium tert-butylate; In benzene;	Methyl triphenylphosphonium bromide (1.55 g, 4.34 mmol) was added to a stirred solution of potassium tert-butoxide (0.53 g, 4.34 mmol) in absolute benzene (8.0 mL). The mixture was refluxed for 15 minutes and most of the solvent was evaporated off. Ketone 83 (0.83 g, 3.93 mmol) was added to the remaining slurry at 90 C. The reaction mixture was stirred at 90 C. for 2 hours, cooled, and partitioned between H2 O (25 mL) and Et2 O (80 mL). The aqueous layer was extracted with Et2 O (3*80 mL). The combined organic layers were dried over MgSO4, filtered and concentrated. The resulting residue was purified by chromatography (10% EtOAc/hexanes) to give compound 84 (0.52 g, 63%) as a clear oil. Rf 0.72 (10% EtOAc/hexanes). 1 H-NMR (CDCl3, 300 MHz) delta 4.93 (s, 1 H), 4.73 (s, 1 H), 4.50-4.36 (m, 1 H), 4.34-4.20 (m, 1 H), 2.53-1.54 (m, 5 H) 1.43 (s, 9 H).
63%	With potassium tert-butylate; In benzene;	Methyl triphenylphosphonium bromide (1.55 g, 4.34 mmol) was added to a stirred solution of potassium tert-butoxide (0.53 g, 4.34 mmol) in absolute benzene (8.0 mL). The mixture was refluxed for 15 minutes and most of the solvent was evaporated off. Ketone 83 (0.83 g, 3.93 mmol) was added to the remaining slurry at 90 C. The reaction mixture was stirred at 90 C. for 2 hours, cooled, and partitioned between H2 O (25 mL) and Et2 O (80 mL). The aqueous layer was extracted with Et2 O (3*80 mL). The combined organic layers were dried over MgSO4, filtered and concentrated. The resulting residue was purified by chromatography (10% EtOAc/hexanes) to give compound 84 (0.52 g, 63%) as a clear oil. Rf 0.72 (10% EtOAc/hexanes). 1 H-NMR (CDCl3, 300 MHz) delta 4.93 (s, 1 H), 4.73 (s, 1 H), 4.50-4.36 (m, 1 H), 4.34-4.20 (m, 1 H), 2.53-1.54 (m, 5 H) 1.43 (s, 9 H).

Reference： [1]Patent: US6060473,2000,A
[2]Patent: US5817679,1998,A

75
[ 152533-47-6 ]
[ 1610723-00-6 ]

Reference： [1]Patent: WO2014/75392,2014,A1

76
[ 152533-47-6 ]
[ 1610715-13-3 ]
[ 1610715-12-2 ]

Reference： [1]Patent: WO2014/75392,2014,A1

77
[ 152533-47-6 ]
[ 510748-36-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tetrahydroborate; In methanol; at 0 - 25℃;Inert atmosphere;	To a solution of rac-<strong>[152533-47-6]tert-butyl 2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate</strong> (500 mg, 2.37 rnrnol; a synthesis of this bicycle is described in WO 2005/000806) in MeOH (4.7 mL) at 0 C was added sodium borohydride (134 mg, 3.55 mmcl) in several portions. The reaction mixture was stirred at 0 C for 1 hr and warmed to room temperature and continuously stirred overnight. The mixture was quenched with saturated aq. amrnonium chloride aqueoussolution and the methanol was evaporated under reduced pressure. The resulting aqueous residue was extracted with CH2C12 (3x), and the combined organic extracts were dried over sodium sulfate, filtered, and concentrated to give rac-tert-butyl 2-hydroxy-7- azabicyclo [2.2.1 ]heptane-7-earboxylate as a mixture of diastereomers which was used without further purification. To a solution of rac-tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7- carboxylate (243 mg, 1.14 mrnol) in THF (9 mL) was added a 60% suspension of NaH in mineral oil (150 mg, 3.75 mmol). The reaction was stirred at 0 C for 30 mm, after which Intermediate IV (250 mg, 0.91 mrnol) was added. The reaction was allowed to warm to RT and was stirred for 15 h. The reaction was then quenched with water (10 niL) and extracted withethyl acetate (2 xl 0 niL). The combined organic extracts were dried over sodium sulfate, filtered, and evaporated under reduced pressure. The residue was purified by chromatography on silica gel (30 to 100% ethyl acetate/hexanes) to provide rac-tert-butyl 2-((9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl)oxy)-7-azabicyclo [2.2.1 ]heptane-7-carboxylate. MS (El) Calc?d for C23H30N703 [M-bH], 452; found, 452.
	With sodium tetrahydroborate; In methanol; at 0 - 20℃; for 17h;	Step 7: To a solution of <strong>[152533-47-6]tert-butyl 2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate</strong> (500 mg, 2.37 mmol) in methanol (4.7 mL) at 0 C. was added sodium borohydride (134 mg, 3.55 mmol). The reaction mixture was stirred at 0 C. for 1 hour and then stirred for 16 hours at room temperature. The mixture was quenched with saturated aqueous ammonium chloride and concentrated. The resulting residue was extracted with DCM (3*) and the combined extracts were dried over sodium sulfate, filtered, and concentrated to afford tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate. 1H NMR (500 MHz, CDCl3) delta 4.35 (broad, 1H), 4.13 (s, 2H), 2.28-2.19 (m, 1H), 2.18-2.12 (m, 1H), 1.83-1.75 (m, 1H), 1.71-1.68 (m, 1H), 1.66-1.56 (m, 1H), 1.56-1.48 (m, 1H), 1.44 (s, 9H), 1.05 (dd, J=3.4, 12.7, 1H).

Reference： [1]Patent: WO2014/75392,2014,A1 .Location in patent: Page/Page column 90
[2]Patent: US2014/179680,2014,A1 .Location in patent: Paragraph 0762

78
[ 152533-47-6 ]
[ 1610715-09-7 ]

Reference： [1]Patent: WO2014/75392,2014,A1

79
[ 152533-47-6 ]
[ 1610715-11-1 ]

Reference： [1]Patent: WO2014/75392,2014,A1

80
[ 152533-47-6 ]
7-azabicyclo[2.2.1]heptan-2-ol [ No CAS ]

Reference： [1]Patent: US2014/179680,2014,A1

81
7-aza-bicyclo[2.2.1]heptan-2-one [ No CAS ]
[ 24424-99-5 ]
[ 152533-47-6 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In dichloromethane; at 20℃; for 2h;	Step 6: Into a 2000-mL 3-necked round-bottom flask purged and maintained with an inert atmosphere of nitrogen was placed 7-aza-bicyclo[2.2.1]heptan-2-one (39.72 g, 357.39 mmol, 1.00 equiv), DCM (400 mL), triethylamine (146.47 g, 1.45 mol, 4.05 equiv), and (Boc)2O (156.01 g, 714.82 mmol, 2.00 equiv). The resulting solution was stirred for 2 h at room temperature. The resulting mixture was washed with 1400 mL of Na2CO3 solution and 1400 mL of H2O. The organic layer was dried over anhydrous sodium sulfate and concentrated under vacuum. The residue was purified by silica gel chromatograpy (ethyl acetate/petroleum ether, 10:1) to afford tert-butyl 2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate.
2.4 g	With triethylamine; In dichloromethane; at 20℃; for 16h;Inert atmosphere;	A mixture of 3-oxo-7-aza-bicyclo[2.2.1]heptane-2,7-dicarboxylic acid 7-tert-butyl ester 2-methyl ester (5.0 g, 18.5 mmol) and 10% solution HCl in water (150 mL) was heated at 100 C for 2 h. Progress of the reaction was monitored by LCMS analysis, upon completion of the starting material, solvent was removed in vacuo to provide a yellow residue. The residue obtained was taken up in dichloromethane (150 mL) triethylamine (11.2 g, 111 mmol) was added at 0 C under N2 atmosphere followed by Di-tert-butyldicarbonate (8.1 g, 37.1 mmol). Reaction mixture was allowed to stir at RT for 16 h. After the completion of the reaction as monitored by the LCMS analysis, reaction mass was diluted with dichloromethane (100 mL) and washed with water, brine solution and dried over anhydrous Na2SO4. The crude product obtained was purified by the flash column chromatography (230-400 size mesh) using 15-16% ethyl acetate in pet ether to afford the pure product as off white solid (2.4 g, 61%). 1H NMR (400 MHz, DMSO-d6): delta 4.41-4.38 (m, 1 H), 4.06-4.02 (m, 1 H), 2.39-2.34 (m, 1 H), 2.10 (s, 0.5H), 2.05 (s, 0.5H), 1.92-1.86 (m, 1 H), 1.83-1.76 (m, 1 H), 1.65-1.49 (m, 2H), 1.38 (s, 9H). LCMS: (Method A) 112.2 (M-Boc+H)+, Rt. 3.5 min, 97.8% (Max)

Reference： [1]Patent: US2014/179680,2014,A1 .Location in patent: Paragraph 0761
[2]Patent: EP2813505,2014,A1 .Location in patent: Paragraph 0109

82
[ 152533-47-6 ]
(2-endo)-2-hydroxy-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester [ No CAS ]
(2-endo)-2-hydroxy-7-azabicyclo[2.2.1]heptanes-7-carboxylic acid tert-butyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
33%; 41%	With platinum(IV) oxide; hydrogen; triethylamine; In ethanol; at 20℃; for 24h;	To a stirred solution of <strong>[152533-47-6]2-oxo-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester</strong> (2.4 g, 11.3 mmol) in ethanol (48 mL) was charged platinum oxide (0.140 g, Hindustan Platinum) followed by triethylamine (3.45 g, 34.1 mmol) at RT under N2 atmosphere. Nitrogen atmosphere was replaced by hydrogen and allowed to stir at RT for 12 h. Progress of the reaction was monitored by TLC and LCMS analysis. Analytic showed that reaction was not complete. Platinum oxide (0.070 g) was charged again and continued the stirring for 12 h. Upon completion of the reaction, catalyst was removed by filtration. The solvent was evaporated under vacuo to get the crude product. The crude product obtained was purified by the flash column chromatography (230-400 size mesh) using 28-29% ethyl acetate in n-hexane to afford the first eluting fraction as pale yellow liquid (0.8 g, 33%), and 30-32% ethyl acetate in n-hexanes to afford the second eluting fraction as off white solid (1.0 g, 41%). Based on NMR experiment, the first eluting compound was attributed to the endo isomer and the second eluting compound to the exo isomer. [0111] First eluting compound (endo): 1H NMR (400 MHz, DMSO-d6): delta 5.03 (d, J = 4.0 Hz, 1 H), 4.05 (dd, J = 9.2, 4.0 Hz, 1 H), 3.93 (t, J = 4.8 Hz, 1 H), 3.87 (t, J= 4.0 Hz, 1 H), 2.09-1.97 (m, 2H), 1.62-1.52 (m, 1 H), 1.49-1.39 (m, 2H), 1.37 (s, 9H), 0.93 (dd, J = 12.4, 3.2 Hz, 1 H). LCMS: (Method A) 114.3 (M-Boc+H)+, Rt. 3.1 min, 98.2% (ELSD). Second eluting compound (exo): 1H NMR (400 MHz, DMSO-d6): delta 4.77 (d, J = 3.6 Hz, 1 H), 4.01 (t, J = 4.4 Hz, 1 H), 3.84 (d, J = 4.8 Hz, 1 H), 3.71 (s, 1 H), 1.71-1.66 (m, 1 H), 1.61-1.47 (m, 2H), 1.37 (s, 9H), 1.36-1.32 (m, 1 H), 1.19 (d, J= 8.0 Hz, 2H). LCMS: (Method A) 114.3 (M-Boc+H)+, Rt. 2.9 min, 99 % (ELSD)

Reference： [1]Patent: EP2813505,2014,A1 .Location in patent: Paragraph 0110-0111

83
[ 502506-71-0 ]
[ 152533-47-6 ]

Reference： [1]Patent: US2015/175613,2015,A1

84
3-oxo-7-aza-bicyclo[2.2.1]hept-5-ene-2,7-dicarboxylic acid 7-tert-butyl ester 2-ethyl ester [ No CAS ]
[ 152533-47-6 ]

Reference： [1]Patent: US2015/175613,2015,A1

85
C₁₄H₂₁NO₅ [ No CAS ]
[ 152533-47-6 ]

Yield	Reaction Conditions	Operation in experiment
71.8%		A mixture of compound 84d (2.80 g, 9.88 mmol,1.00 eq,) in 10% HC1 (5 mE) was stirred at 10 C. for 6 hours, and concentrated under reduced pressure at 60 C. The residue was diluted with DCM (50 mE), and TEA (5 g, 49.4 mmol) and (Boc)20 (3.23 g, 14.82 mmol) were added. The reaction mixture was stirred overnight at room temperature, then quenched with water and extracted with DCM (50 mEx3). The combined organic phase was washed with saturated brine (50 mEx2), dried with anhydrous Na2SO4, filtered and concentrated under vacuum. The residue was purified by silica gel chromatography (PE/EtOAc) to afford compound 84e (1.50 g, 7.lOmmol, 71.8% yield) as a yellow oil. ?H NMR (400 MHz, CDC13) 4.56 (brs, 1H), 4.25 (d, J=4.77, 1H), 2.47 (dd, J=17.44, 5.40, 1H), 1.90-2.09 (m, 3H), 1.53-1.71 (m, 2H), 1.45 (s, 9H).

Reference： [1]Patent: US2015/175613,2015,A1 .Location in patent: Paragraph 0553; 0560; 0561

86
[ 152533-47-6 ]
N-(3-(6-(7-azabicyclo[2.2.1]hept-2-en-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorophenyl)-2,4-dimethyloxazole-5-carboxamide [ No CAS ]

Reference： [1]Patent: US2015/175613,2015,A1

87
[ 152533-47-6 ]
C₂₈H₂₆FN₇O₄ [ No CAS ]

Reference： [1]Patent: US2015/175613,2015,A1

88
C₈H₆F₆N₂O₆S₂ [ No CAS ]
[ 152533-47-6 ]
C₁₂H₁₄F₃NO₅S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
28%		To a mixture of compound 84e (211 mg, 998.7tmol, 1.00 eq.) in THF (10 mE) was added EDA (160.48 mg, 1.50 mmol, 1.50 eq.) dropwise at -78 C. under N2. The resulting mixture was stirred at -78 C. for 3 hours, then N-(5-chioropyridin-2-yl)-O-((trifluoromethyl)sulfonyl)-N-(((trifluoromethyl)sulfonyl)oxy) (784.39 mg, 2.00 mmol, 2.00 eq.) was added in one portion and the mixture was stirred at -78 C. for 3 hours. The reaction mixture was slowly warmed up to room temperature and stirred for 2 days, quenched with a saturated NH4CI solution (20 mE) and extracted with EtOAc (20 mEx2). The combined organic layers were washed with brine (20 mE), dried and concentrated. The residue was purified by TEC (PE/EtOAc: 10/1) to afford compound 84f (100 mg, 279.8 tmol, 28% yield) as a yellow oil. ?H NMR (400 MHz, CDC13) 5.96 (brs, 1H), 4.76 (brs, 1H), 4.68 (d, J=2.51, 1H), 1.94-2.11 (m, 2H), 1.28-1.55 (m, 11H).

Reference： [1]Patent: US2015/175613,2015,A1 .Location in patent: Paragraph 0553; 0562; 056

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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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
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Health hazards
Code	Phrase
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H301	Toxic if swallowed
H302	Harmful if swallowed
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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
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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. 152533-47-6 ] {[proInfo.proName]}

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[ 152533-47-6 ] Synthesis Path-Downstream 1~88

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Amides

Ketones

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Aliphatic Heterocycles

Other Aliphatic Heterocycles

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[ 152533-47-6 ]

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[ 152533-47-6 ]