[ CAS No. 84773-29-5 ]

Name: 84773-29-5|(S)-2-(Methylamino)-3-phenylpropan-1-ol|97%
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SKU: A210690
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Quality Control of [ 84773-29-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 84773-29-5 ]

CAS No. :	84773-29-5	MDL No. :	MFCD18431682
Formula :	C₁₀H₁₅NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJOOJFXCKIPSLU-JTQLQIEISA-N
M.W :	165.23	Pubchem ID :	10888274
Synonyms :

Calculated chemistry of [ 84773-29-5 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.79
TPSA :	32.26 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.03 mg/ml ; 0.0244 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	8.53 mg/ml ; 0.0516 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.128 mg/ml ; 0.000776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Safety of [ 84773-29-5 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 84773-29-5 ]

* 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 [ 84773-29-5 ]
Downstream synthetic route of [ 84773-29-5 ]

[ 84773-29-5 ] Synthesis Path-Upstream 1~8

1
[ 2566-30-5 ]
[ 84773-29-5 ]

Reference： [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 20, p. 7023 - 7029
[2] Patent: WO2009/52970, 2009, A2, . Location in patent: Page/Page column 72
[3] Patent: WO2010/121719, 2010, A1, . Location in patent: Page/Page column 26
[4] Patent: WO2012/52409, 2012, A1, . Location in patent: Page/Page column 38
[5] Patent: EP2450332, 2012, A1, . Location in patent: Page/Page column 22

2
[ 13200-85-6 ]
[ 84773-29-5 ]

Reference： [1] Tetrahedron, 1994, vol. 50, # 18, p. 5503 - 5514
[2] Journal of Organic Chemistry, 1993, vol. 58, # 13, p. 3568 - 3571
[3] Journal of the American Chemical Society, 1983, vol. 105, # 6, p. 1586 - 1590
[4] Doklady Chemistry, 1985, vol. 283, p. 257 - 259[5] Dokl. Akad. Nauk SSSR Ser. Khim., 1985, vol. 283, # 5, p. 1206 - 1208

3
[ 264128-49-6 ]
[ 84773-29-5 ]

Yield	Reaction Conditions	Operation in experiment
77%	With trifluoroacetic acid In dichloromethane for 4 - 7 h;	M: Deprotection of acid labile protecting group (Version 1)A solution of 5 mmol starting material in wet trifluoro acetic acid-dichloromethane mixture (1: 1) was stirred for 4-7 hours. The reaction mixture is evaporated. The residue is solved in dichloromethane and the solution is evaporated again. The last step is repeated three times. The residue is purified by column chromatography (dichloromethane - pentane gradient, amino phase).; b) Synthesis of (S)-2-Methylamino-3-phenyl-propan-l-ol (Ib)Compound Ia is deproteted according to general procedure M to obtain compound Ib in 77percent yield (630mg, 3.8 mmol).MS-ESI: 166 (M⁺ +1, 100). Elementary analysis:Calculated: C 72.69percent H 9.15percent N 8.48percent Determined: C 72.66percent H 9.13percent N 8.47percent

Reference： [1] Patent: WO2009/52970, 2009, A2, . Location in patent: Page/Page column 68; 71

4
[ 2311-21-9 ]
[ 84773-29-5 ]

Reference： [1] Journal of Organometallic Chemistry, 1986, vol. 317, p. 93 - 104

5
[ 41844-71-7 ]
[ 84773-29-5 ]

Reference： [1] Organic and Biomolecular Chemistry, 2006, vol. 4, # 22, p. 4206 - 4213

6
[ 63-91-2 ]
[ 84773-29-5 ]

Reference： [1] Journal of the American Chemical Society, 1983, vol. 105, # 6, p. 1586 - 1590

7
[ 63-91-2 ]
[ 84773-29-5 ]

Reference： [1] Journal of Organometallic Chemistry, 1986, vol. 317, p. 93 - 104
[2] Tetrahedron, 1994, vol. 50, # 18, p. 5503 - 5514

8
[ 7524-50-7 ]
[ 84773-29-5 ]

Reference： [1] Journal of Organometallic Chemistry, 1986, vol. 317, p. 93 - 104

[ 84773-29-5 ] Synthesis Path-Downstream 1~54

1
[ 10400-19-8 ]
[ 84773-29-5 ]
[ 138850-42-7 ]

Reference： [1]Tetrahedron,1991,vol. 47,p. 9369 - 9382

2
[ 2311-21-9 ]
[ 84773-29-5 ]

Reference： [1]Journal of Organometallic Chemistry,1986,vol. 317,p. 93 - 104

3
[ 13200-85-6 ]
[ 84773-29-5 ]

Reference： [1]Tetrahedron,1994,vol. 50,p. 5503 - 5514
[2]Journal of Organic Chemistry,1993,vol. 58,p. 3568 - 3571
[3]Journal of the American Chemical Society,1983,vol. 105,p. 1586 - 1590

4
[ 84773-29-5 ]
[ 84694-23-5 ]
[ 84694-30-4 ]

Reference： [1]Journal of the American Chemical Society,1983,vol. 105,p. 1586 - 1590

5
[ 84773-29-5 ]
[ 1079-66-9 ]
[ 91662-87-2 ]

Reference： [1]Journal of Organometallic Chemistry,1986,vol. 317,p. 93 - 104
[2]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1984,vol. 33,p. 681 - 682
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1984,p. 729 - 730
[3]Doklady Chemistry,1985,vol. 283,p. 257 - 259
Dokl. Akad. Nauk SSSR Ser. Khim.,1985,vol. 283,p. 1206 - 1208

6
[ 84773-29-5 ]
[ 102-92-1 ]
[ 157059-69-3 ]

Reference： [1]Tetrahedron,1994,vol. 50,p. 5503 - 5514

7
[ 75-15-0 ]
[ 84773-29-5 ]
(S)-3-methyl-4-benzyl-1,3-thiazolidine-2-thione [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1995,vol. 60,p. 6604 - 6607

8
[ 75-15-0 ]
[ 84773-29-5 ]
((S)-1-Hydroxymethyl-2-phenyl-ethyl)-methyl-dithiocarbamic acid [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1995,vol. 60,p. 6604 - 6607

9
[ 1470-91-3 ]
[ 84773-29-5 ]
[ 221134-09-4 ]

Reference： [1]Heterocycles,1999,vol. 51,p. 37 - 49

10
[ 17066-20-5 ]
[ 84773-29-5 ]
[ 221134-15-2 ]

Reference： [1]Heterocycles,1999,vol. 51,p. 37 - 49

11
[ 118575-70-5 ]
[ 84773-29-5 ]
[ 221134-20-9 ]

Reference： [1]Heterocycles,1999,vol. 51,p. 37 - 49

12
[ 1149-26-4 ]
[ 84773-29-5 ]
{(S)-1-[((S)-1-Hydroxymethyl-2-phenyl-ethyl)-methyl-carbamoyl]-2-methyl-propyl}-carbamic acid benzyl ester [ No CAS ]

Reference： [1]Bioorganic and medicinal chemistry letters,1999,vol. 9,p. 2365 - 2370

13
[ 100-52-7 ]
[ 84773-29-5 ]
[ 573701-31-2 ]

Reference： [1]Tetrahedron Asymmetry,2003,vol. 14,p. 917 - 920

14
[ 79424-03-6 ]
[ 84773-29-5 ]
ethyl (E)-4,4,4-trifluoro-3-[(S)-1-benzyl-2-hydroxyethyl](methyl)amino}but-2-enoate [ No CAS ]
ethyl (Z)-4,4,4-trifluoro-3-[(S)-1-benzyl-2-hydroxyethyl](methyl)amino}but-2-enoate [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2003,vol. 86,p. 726 - 732

15
[ 84773-29-5 ]
3-Oxo-butyric acid (S)-2-(benzyl-methyl-amino)-3-phenyl-propyl ester [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2003,vol. 14,p. 917 - 920

16
[ 84773-29-5 ]
(S)-3-Acetyl-3,5-dibenzyl-4-methyl-morpholin-2-one [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2003,vol. 14,p. 917 - 920

17
[ 84773-29-5 ]
[ 573701-35-6 ]

Reference： [1]Tetrahedron Asymmetry,2003,vol. 14,p. 917 - 920

18
[ 84773-29-5 ]
{(S)-1-[((S)-1-Formyl-2-phenyl-ethyl)-methyl-carbamoyl]-2-methyl-propyl}-carbamic acid benzyl ester [ No CAS ]

Reference： [1]Bioorganic and medicinal chemistry letters,1999,vol. 9,p. 2365 - 2370

19
[ 84773-29-5 ]
[ 221134-43-6 ]

Reference： [1]Heterocycles,1999,vol. 51,p. 37 - 49

20
[ 84773-29-5 ]
[ 221134-49-2 ]

Reference： [1]Heterocycles,1999,vol. 51,p. 37 - 49

21
[ 84773-29-5 ]
[ 221134-26-5 ]

Reference： [1]Heterocycles,1999,vol. 51,p. 37 - 49

22
[ 84773-29-5 ]
[ 221134-33-4 ]

Reference： [1]Heterocycles,1999,vol. 51,p. 37 - 49

23
[ 84773-29-5 ]
(3aR,7S,7aR)-7-benzyl-1,6-dimethylperhydroisoxazolo<3,4-c>pyridin-5-one [ No CAS ]

Reference： [1]Heterocycles,1999,vol. 51,p. 37 - 49

24
[ 84773-29-5 ]
[ 221134-67-4 ]

Reference： [1]Heterocycles,1999,vol. 51,p. 37 - 49

25
[ 84773-29-5 ]
[ 221134-56-1 ]

Reference： [1]Heterocycles,1999,vol. 51,p. 37 - 49

26
[ 84773-29-5 ]
[ 221134-38-9 ]

Reference： [1]Heterocycles,1999,vol. 51,p. 37 - 49

27
[ 84773-29-5 ]
(3R,3aR,7S,7aR)-7-benzyl-1,6-dimethyl-3-phenylperhydroisoxazolo<3,4-c>pyridin-5-one [ No CAS ]

Reference： [1]Heterocycles,1999,vol. 51,p. 37 - 49

28
[ 84773-29-5 ]
(3S,3aR,7S,7aR)-7-benzyl-1,1,3,6-tetramethyl-5-oxopehydroisoxazolo<3,4-c>pyridin-1-ium trifluoromethanesulfonate [ No CAS ]

Reference： [1]Heterocycles,1999,vol. 51,p. 37 - 49

29
[ 84773-29-5 ]
[ 171877-40-0 ]

Reference： [1]Journal of Organic Chemistry,1995,vol. 60,p. 6604 - 6607

30
[ 84773-29-5 ]
(S)-3-methyl-4-benzyl-1,3-thiazolidine-2-thione [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1995,vol. 60,p. 6604 - 6607

31
[ 63-91-2 ]
[ 84773-29-5 ]

Reference： [1]Journal of Organometallic Chemistry,1986,vol. 317,p. 93 - 104
[2]Tetrahedron,1994,vol. 50,p. 5503 - 5514

32
[ 7524-50-7 ]
[ 84773-29-5 ]

Reference： [1]Journal of Organometallic Chemistry,1986,vol. 317,p. 93 - 104

33
[ 63-91-2 ]
[ 84773-29-5 ]

Reference： [1]Journal of the American Chemical Society,1983,vol. 105,p. 1586 - 1590

34
[ 84773-29-5 ]
[ 138850-40-5 ]

Reference： [1]Tetrahedron,1991,vol. 47,p. 9369 - 9382

35
[ 84773-29-5 ]
[ 138850-43-8 ]

Reference： [1]Tetrahedron,1991,vol. 47,p. 9369 - 9382

36
3a,4,9,9a-tetrahydro-4-carboxaldehyde-2-methyl-4,9[1',2']-benzeno-1H-benz[f]isoindole-1,3(2H)-dione [ No CAS ]
[ 84773-29-5 ]
(3aR,9aR)-3a,4,9,9a-tetrahydro-4-[(2R,4S)-4-benzyl-3-methyl-2-oxazolidinyl]-2-methyl-4,9[1',2']-benzeno-1H-benz[f]isoindole-1,3(2H)-dione [ No CAS ]
(3aS,9aS)-3a,4,9,9a-tetrahydro-4-[(2R,4S)-4-benzyl-3-methyl-2-oxazolidinyl]-2-methyl-4,9[1',2']-benzeno-1H-benz[f]isoindole-1,3(2H)-dione [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2006,vol. 4,p. 4206 - 4213

37
(3aR,9aR)-3a,4,9,9a-tetrahydro-4-carboxaldehyde-2-methyl-4,9[1',2']-benzeno-1H-benz[f]isoindole-1,3(2H)-dione [ No CAS ]
[ 84773-29-5 ]
(3aR,9aR)-3a,4,9,9a-tetrahydro-4-[(2R,4S)-4-benzyl-3-methyl-2-oxazolidinyl]-2-methyl-4,9[1',2']-benzeno-1H-benz[f]isoindole-1,3(2H)-dione [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2006,vol. 4,p. 4206 - 4213

38
[ 84773-29-5 ]
[ 642-31-9 ]
[ 917599-26-9 ]

Reference： [1]Organic and Biomolecular Chemistry,2006,vol. 4,p. 4206 - 4213

39
[ 41844-71-7 ]
[ 84773-29-5 ]

Reference： [1]Organic and Biomolecular Chemistry,2006,vol. 4,p. 4206 - 4213

40
[ 84773-29-5 ]
C₁₀H₁₃NO₂S [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2008,vol. 6,p. 567 - 576

41
[ 84773-29-5 ]
[ 106-96-7 ]
[ 1146971-51-8 ]

Yield	Reaction Conditions	Operation in experiment
60%	With potassium carbonate; In N,N-dimethyl-formamide; at 110℃; for 0.25h;Microwave irradiation;	H: Alkylation of NH-amine (secondary amine) or phenolsTo a stirred solution of 2 mmol starting material and 0.415 g (3 mmol) potassium carbonate in 6 ml dimethyl formamide was added 2.5 mmol alkylating agent. The reaction mixture was heated by microwave to 1100C for 15 min. The solvent of the reaction mixture is evaporated. Water (8 ml) and diethylether or dichloromethane/isopropanol mixture (1 : 10 - 8 ml) are added. The organic phase is separated. The aqueous phase is extracted three times with 30 ml diethyl ether. The combined organic phases are washed with water (twice ca. 5ml), brine and dried with magnesium sulfate. The solvent is evaporated and the residue is purified by column chromatography with ethyl acetate-hexane gradient.; c) Synthesis of (S)-2-(Methyl-prop-2-ynyl-amino)-3-phenyl-propan-l-ol (Ic)Compound Ic is synthesized according to general procedure H from starting material Ib using 2.5 mmol of propargyl bromide (298 mg). The desired compound is obtained in 60percent yield (243 mg, 1.2 mmol).MS-ESI: 204 (M+ +1, 100). Elementary analysis: Calculated: C 76.81percent H 8.43percent N 6.89percentDetermined: C 76.77percent H 8.42percent N 6.88percent
47%		To a solution of (2S)-2-(methylamino)-3-phenylpropan-1-ol (17.7 g, 107 mmol) in THF (355 mL) was added potassium carbonate (70.8 g, 512 mmol) at RT.After stirring the resulting mixture for 30 min, 3-bromo propyne (9.32 mL, 124 mmol) was added, followed by stirring for 60 h at RT. Water (1300 mL) was added, the organic layer was separated and the aqueous layer was extracted with dichloromethane (3 x 500 ml_). The combined aqueous layers were washed with aqueous sodium bicarbonate, dried over sodium sulphate, and evaporated. The crude product was purified by column chromatography on silica gel (gradient hexane -->hexane / EtOAc 1 :3) to give the desired product (10.3 g, 47 percent yield).1H NMR (400 MHz, CHLOROFORM-d) delta ppm 2.29 (t, 1 H) 2.34 - 2.46 (m, 1 H) 2.43 (s, 3 H) 2.83 - 2.95 (s br, 1 H) 3.03 - 3.13 (m, 2 H) 3.32 - 3.38 (m, 1 H) 3.39 - 3.47 (m, 3 H) 7.15 - 7.32 (m, 5 H). MS (ESI): [M + H]+ = 204.

Reference： [1]Patent: WO2009/52970,2009,A2 .Location in patent: Page/Page column 35; 67; 71
[2]Journal of Medicinal Chemistry,2011,vol. 54,p. 7023 - 7029
[3]Patent: WO2010/121719,2010,A1 .Location in patent: Page/Page column 26; 27

42
[ 2566-30-5 ]
[ 84773-29-5 ]

Yield	Reaction Conditions	Operation in experiment
		g) Synthesis of (2S)-2-(methylamino)-3-phenylpropan-l-ol (Ib)To a solution of N-methyl-L-phenylalanine (Sigma, 1Og, 55.8 mmol) in dry THF (60OmL) was added 3.18 g (83.7 mmol) lithium aluminium hydride at -5 0C. The reaction mixture was stirred over night and cooled to -5 0C. Additional 2.12 g (55.8 mmol) lithium alanate were added. The reaction mixture was refluxed overnight and cooled then to -5°C. To this mixture was added 21.5 ml NaOH solution (2N) drop by drop, and stirred at room temperature for additional 30 min. The mixture was filtered and the filtercake was washed with diethyl ether (50 mL). The filtrate was dried over MgSO4 and solvent was removed under reduced pressure to obtain the product Ib as light yellow solid.MS-ESI: 204 (M+ +1, 100). Elementary analysis:Calculated: C 72.69percent H 9.15percent N 8.48percent Determined: C 72.65 percent H 9.13percent N 8.45percent
		To a suspension of Lambda/-methyl-L-phenylalanine (20 g, 112 mmol) in THF (1200 ml_) cooled to -10 0C was added in small portions lithium aluminium hydride (6.35 g, 167 mmol). After ceasing of the initial exothermic reaction, the cooling bath was removed and the reaction mixture was heated at reflux overnight. Subsequently, another portion of lithium aluminium hydride (4.24 g, 112 mmol) was added after cooling to -10 0C, followed by refluxing for an additional 3 hours. The reaction mixture was cooled to -40°C, and aqueous 2 N sodium hydroxide was added cautiously. After warming up to RT, the mixture was filtered, the residue was washed with MTB, and the filtrate was evaporated to give the crude target compound (17.7 g, 96 percent yield) which was used without further purification.1H NMR (400 MHz, DMSO-d6) delta ppm 2.26 (s, 3 H), 2.51 - 2.62 (m, 3 H) 3.16 - 3.30 (m, 3 H), 7.11 - 7.25 (m, 5 H). MS (ESI): [M + H]+ = 166.
		Intermediate 1A: (2S)-2-(methylamino)-3-phenylpropan-1-ol; To a suspension of /V-methyl-L-phenylalanine (20 g, 1 12 mmol) in THF (1200 mL) cooled to -10 °C was added in small portions lithium aluminium hydride (6.35 g, 167 mmol). After ceasing of the initial exothermic reaction, the cooling bath was removed and the reaction mixture was heated at reflux overnight. Subsequently, another portion of lithium aluminium hydride (4.24 g, 1 12 mmol) was added after cooling to -10 °C, followed by refluxing for an additional 3 h. The reaction mixture was cooled to -40°C, and aqueous 2 N sodium hydroxide was added cautiously. After warming up to r.t., the mixture was filtered, the residue was washed with MTB, and the filtrate was evaporated to give the crude target compound (17.7 g, 96 percent yield) which was used without further purification.H NMR (400 MHz, DMSO-d6) delta ppm 2.26 (s, 3 H), 2.51 - 2.62 (m, 3 H) 3.16 - 3.30 (m, 3 H), 7.1 1 - 7.25 (m, 5 H).MS (ESI): [M + Hf = 166.

Intermediate 1A: (2S)-2-(methylamino)-3-phenylpropan-1-olTo a suspension of N-methyl-L-phenylalanine (20 g, 112 mmol) in THF (1200 mL) cooled to -10 °C was added in small portions lithium aluminium hydride (6.35 g, 167 mmol).After ceasing of the initial exothermic reaction, the cooling bath was removed and the reaction mixture was heated at reflux overnight.Subsequently, another portion of lithium aluminium hydride (4.24 g, 112 mmol) was added after cooling to -10 °C, followed by refluxing for an additional 3 h.The reaction mixture was cooled to -40°C, and aqueous 2 N sodium hydroxide was added cautiously.After warming up to r.t., the mixture was filtered, the residue was washed with MTB, and the filtrate was evaporated to give the crude target compound (17.7 g, 96 percent yield) which was used without further purification.1H NMR (400 MHz, DMSO-d6) delta ppm 2.26 (s, 3 H), 2.51 - 2.62 (m, 3 H) 3.16 - 3.30 (m, 3 H), 7.11 - 7.25 (m, 5 H).MS (ESI): [M + H]+ = 166.

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 7023 - 7029
[2]Patent: WO2009/52970,2009,A2 .Location in patent: Page/Page column 72
[3]Patent: WO2010/121719,2010,A1 .Location in patent: Page/Page column 26
[4]Patent: WO2012/52409,2012,A1 .Location in patent: Page/Page column 38
[5]Patent: EP2450332,2012,A1 .Location in patent: Page/Page column 22

43
[ 264128-49-6 ]
[ 84773-29-5 ]

Yield	Reaction Conditions	Operation in experiment
77%	With trifluoroacetic acid; In dichloromethane; for 4 - 7h;Product distribution / selectivity;	M: Deprotection of acid labile protecting group (Version 1)A solution of 5 mmol starting material in wet trifluoro acetic acid-dichloromethane mixture (1: 1) was stirred for 4-7 hours. The reaction mixture is evaporated. The residue is solved in dichloromethane and the solution is evaporated again. The last step is repeated three times. The residue is purified by column chromatography (dichloromethane - pentane gradient, amino phase).; b) Synthesis of (S)-2-Methylamino-3-phenyl-propan-l-ol (Ib)Compound Ia is deproteted according to general procedure M to obtain compound Ib in 77percent yield (630mg, 3.8 mmol).MS-ESI: 166 (M+ +1, 100). Elementary analysis:Calculated: C 72.69percent H 9.15percent N 8.48percent Determined: C 72.66percent H 9.13percent N 8.47percent

Reference： [1]Patent: WO2009/52970,2009,A2 .Location in patent: Page/Page column 68; 71

44
[ 84773-29-5 ]
[ 1146971-53-0 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 7023 - 7029

45
[ 84773-29-5 ]
[ 1146972-97-5 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 7023 - 7029

46
[ 84773-29-5 ]
[ 1146971-54-1 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 7023 - 7029

47
[ 84773-29-5 ]
[ 1373348-53-8 ]

Reference： [1]Patent: EP2450332,2012,A1
[2]Patent: WO2012/52409,2012,A1

48
[ 84773-29-5 ]
[ 1373348-54-9 ]

Reference： [1]Patent: WO2012/52409,2012,A1

49
[ 1373348-57-2 ]
[ 84773-29-5 ]
[ 1373348-58-3 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In tetrahydrofuran; at 20℃;	Intermediate 1 C: (2S)-2- methyl[(1 ,1 -2H2)prop-2-yn-1 -yl]amino}-3-phenyl- propan-1 -ol; To a solution of (2S)-2-(methylamino)-3-phenylpropan-1-ol (3.00 g, 18.2 mmol) in THF (150 mL) was added potassium carbonate (325 mesh, 3.76 g, 1.50 eq) at r.t.. Intermediate 1 B was added, and the mixture was stirred overnight at r.t.. In order to effect complete turnover, another portion of potassium carbonate (0.50 eq) was added, and the mixture was stirred at r.t. for additional 2 h. The mixture was aconcentrated in vacuo and partitioned between dichloromethane and brine. The organic layer was dried over sodium sulfate and evaporated. The residue was purified by column chromatography on silica gel (EtOAc in hexane 9percent--> 90percent) to give the desired product (2.07 g, 50 percent yield).1H NMR (600 MHz, CHLOROFORM-d) delta ppm 2.29 (s, 1 H) 2.37 - 2.43 (m, 1 H) 2.44 (s, 3 H) 2.75 - 2.95 (s br, 1 H) 3.05 - 3.12 (m, 2 H) 3.33 - 3.39 (m, 1 H) 3.41 - 3.46 (m, 1 H) 7.16 - 7.32 (m, 5 H).MS (ESI): [M + Hf = 206.
	With potassium carbonate; In tetrahydrofuran; at 20℃;	Intermediate 1C: (2S)-2-{methyl[(1,1-2H2)prop-2-yn-1-yl]amino}-3-phenyl-propan-1-olTo a solution of (2S)-2-(methylamino)-3-phenylpropan-1-ol (3.00 g, 18.2 mmol) in THF (150 mL) was added potassium carbonate (325 mesh, 3.76 g, 1.50 eq) at r.t..Intermediate 1 B was added, and the mixture was stirred overnight at r.t..In order to effect complete turnover, another portion of potassium carbonate (0.50 eq) was added, and the mixture was stirred at r.t. for additional 2 h.The mixture was aconcentrated in vacuo and partitioned between dichloromethane and brine.The organic layer was dried over sodium sulfate and evaporated.The residue was purified by column chromatography on silica gel (EtOAc in hexane 9percent ? 90percent) to give the desired product (2.07 g, 50 percent yield).1H NMR (600 MHz, CHLOROFORM-d) delta ppm 2.29 (s, 1 H) 2.37 - 2.43 (m, 1 H) 2.44 (s, 3 H) 2.75 - 2.95 (s br, 1 H) 3.05 - 3.12 (m, 2 H) 3.33 - 3.39 (m, 1 H) 3.41 - 3.46 (m, 1 H) 7.16 - 7.32 (m, 5 H).MS (ESI): [M + H]+ = 206.

Reference： [1]Patent: WO2012/52409,2012,A1 .Location in patent: Page/Page column 39
[2]Patent: EP2450332,2012,A1 .Location in patent: Page/Page column 23

50
[ 84773-29-5 ]
[ 824425-20-9 ]
(S)-N-(1-hydroxy-3-phenylpropan-2-yl)-N-methyl-1-phenylcycloprop-2-ene-1-carboxamide [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2018,vol. 83,p. 5650 - 5664

51
[ 84773-29-5 ]
[ 824425-20-9 ]
(+)-(1S,4S,7S)-4-benzyl-5-methyl-7-phenyl-2-oxa-5-azabicyclo-[5.1.0]octan-6-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2018,vol. 83,p. 5650 - 5664

52
1-(4-fluorophenyl)-cycloprop-2-ene-1-carboxylic acid [ No CAS ]
[ 84773-29-5 ]
(S)-1-(4-fluorophenyl)-N-(1-hydroxy-3-phenylpropan-2-yl)-N-methylcycloprop-2-ene-1-carboxamide [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2018,vol. 83,p. 5650 - 5664

53
1-(4-fluorophenyl)-cycloprop-2-ene-1-carboxylic acid [ No CAS ]
[ 84773-29-5 ]
(+)-(1S,4S,7S)-4-benzyl-7-(4-fluorophenyl)-5-methyl-2-oxa-5-azabicyclo[5.1.0]octan-6-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2018,vol. 83,p. 5650 - 5664

54
1-(2,4-dichlorophenyl)-cycloprop-2-ene-1-carboxylic acid [ No CAS ]
[ 84773-29-5 ]
(S)-1-(2,4-dichlorophenyl)-N-(1-hydroxy-3-phenylpropan-2-yl)-N-methylcycloprop-2-ene-1-carboxamide [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2018,vol. 83,p. 5650 - 5664

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[ CAS No. 84773-29-5 ]

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[ 84773-29-5 ] Synthesis Path-Upstream 1~8

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