[ CAS No. 6331-09-5 ] {[proInfo.proName]}

Name: 6331-09-5|D-Alanine ethyl ester hydrochloride|98%
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Quality Control of [ 6331-09-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6331-09-5 ]

SDS Specification

Alternatived Products of [ 6331-09-5 ]

Product Details of [ 6331-09-5 ]

CAS No. :	6331-09-5	MDL No. :	MFCD00190725
Formula :	C₅H₁₂ClNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCXLZWMDXJFOOI-PGMHMLKASA-N
M.W :	153.61	Pubchem ID :	10236019
Synonyms :	D-Alanine ethyl ester hydrochloride	Chemical Name :	D-Alanine ethyl ester hydrochloride

Calculated chemistry of [ 6331-09-5 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.11
TPSA :	52.32 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	12.6 mg/ml ; 0.0821 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	5.33 mg/ml ; 0.0347 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	63.3 mg/ml ; 0.412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Safety of [ 6331-09-5 ]

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 [ 6331-09-5 ]

* 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 [ 6331-09-5 ]
Downstream synthetic route of [ 6331-09-5 ]

[ 6331-09-5 ] Synthesis Path-Upstream 1~4

1
[ 6331-09-5 ]
[ 35320-23-1 ]

Reference： [1] Zeitschrift fuer Naturforschung, B: Chemical Sciences, 1987, vol. 42, # 3, p. 348 - 354

2
[ 64-17-5 ]
[ 338-69-2 ]
[ 6331-09-5 ]

Reference： [1] Tetrahedron, 2008, vol. 64, # 7, p. 1301 - 1308

3
[ 111482-23-6 ]
[ 6331-09-5 ]

Reference： [1] Tetrahedron Letters, 1987, vol. 28, # 11, p. 1215 - 1218

4
[ 687-47-8 ]
[ 6331-09-5 ]

Reference： [1] Tetrahedron Letters, 1987, vol. 28, # 11, p. 1215 - 1218

[ 6331-09-5 ] Synthesis Path-Downstream 1~59

1
[ 405-39-0 ]
[ 6331-09-5 ]
[ 120744-88-9 ]

Reference： [1]Chemische Berichte,1960,vol. 93,p. 2387 - 2394

2
[ 108-24-7 ]
[ 6331-09-5 ]
[ 20918-90-5 ]

Reference： [1]Journal of the Chemical Society,1962,p. 3802 - 3805

3
[ 22980-09-2 ]
[ 6331-09-5 ]
[ 122334-57-0 ]

Reference： [1]Journal of Medicinal Chemistry,1989,vol. 32,p. 2514 - 2518

4
[ 30365-54-9 ]
[ 6331-09-5 ]
[ 95482-49-8 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 1356 - 1359

5
[ 2426-19-9 ]
[ 6331-09-5 ]
[ 122334-62-7 ]

Reference： [1]Journal of Medicinal Chemistry,1989,vol. 32,p. 2514 - 2518

6
[ 1142-20-7 ]
[ 6331-09-5 ]
[ 64532-72-5 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1983,vol. 56,p. 568 - 572

7
[ 54915-42-3 ]
[ 6331-09-5 ]
[ 70018-20-1 ]

Reference： [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 547 - 556

8
[ 26164-26-1 ]
[ 6331-09-5 ]
(R)-N-((S)-2-Methoxy-2-phenylacetyl)alanine ethyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 4202 - 4205

9
[ 37842-62-9 ]
[ 6331-09-5 ]
(R)-ethyl 2-(5-amino-4-carbamoylimidazo-1-yl)propanoate [ No CAS ]

Reference： [1]Tetrahedron,1993,vol. 49,p. 11029 - 11036

10
[ 66424-91-7 ]
[ 6331-09-5 ]
[ 70018-18-7 ]

Reference： [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 547 - 556

11
[ 612-23-7 ]
[ 6331-09-5 ]
[ 70018-23-4 ]

Yield	Reaction Conditions	Operation in experiment
		from 2-nitrobenzyl chloride and <strong>[6331-09-5]D-alanine ethyl ester hydrochloride</strong> there was obtained (2-nitrobenzyl)-D-alanine ethyl ester in the form of a red oil; [alpha]D =+5.4 (c=1% in ethanol);

Reference： [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 547 - 556
[2]Patent: US4256748,1981,A

12
[ 15258-72-7 ]
[ 6331-09-5 ]
[ 70018-53-0 ]

Reference： [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 547 - 556

13
[ 63843-81-2 ]
[ 6331-09-5 ]
[ 122334-58-1 ]

Reference： [1]Journal of Medicinal Chemistry,1989,vol. 32,p. 2514 - 2518

14
[ 6953-35-1 ]
[ 6331-09-5 ]
[ 122334-60-5 ]

Reference： [1]Journal of Medicinal Chemistry,1989,vol. 32,p. 2514 - 2518

15
[ 883-55-6 ]
[ 6331-09-5 ]
[ 122334-59-2 ]

Reference： [1]Journal of Medicinal Chemistry,1989,vol. 32,p. 2514 - 2518

16
[ 111482-23-6 ]
[ 6331-09-5 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 1215 - 1218

17
[ 6331-09-5 ]
[ 70018-11-0 ]
[ 70141-72-9 ]

Reference： [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 547 - 556

18
[ 6331-09-5 ]
[ 66866-44-2 ]
[ 87251-34-1 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1983,vol. 56,p. 1527 - 1531

19
[ 6331-09-5 ]
2-fluoro-6-nitrobenzyl chloride [ No CAS ]
(R)-2-(2-Fluoro-6-nitro-benzylamino)-propionic acid ethyl ester [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 547 - 556

20
[ 6331-09-5 ]
[ 83647-38-5 ]
[ 83647-39-6 ]

Reference： [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 547 - 556

21
[ 6331-09-5 ]
1,2-Dibromo-3-chloromethyl-4-nitro-benzene [ No CAS ]
(R)-2-(2,3-Dibromo-6-nitro-benzylamino)-propionic acid ethyl ester [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 547 - 556

22
[ 6331-09-5 ]
N-Dicyanomethyl-formimidic acid ethyl ester [ No CAS ]
[ 155210-98-3 ]

Reference： [1]Tetrahedron,1993,vol. 49,p. 11029 - 11036

23
[ 6331-09-5 ]
[ 35320-23-1 ]

Reference： [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,1987,vol. 42,p. 348 - 354

24
[ 37032-33-0 ]
[ 6331-09-5 ]
(R)-2-(Bis-hexadecyloxy-phosphorylamino)-propionic acid ethyl ester [ No CAS ]

Reference： [1]Journal of Chemical Research, Miniprint,1999,p. 2552 - 2560

25
[ 6331-09-5 ]
[ 535-11-5 ]
[ 95482-49-8 ]

Reference： [1]Tetrahedron,2000,vol. 56,p. 2359 - 2367

26
[ 6331-09-5 ]
[ 153435-96-2 ]
4,6-Dichloro-3-[(E)-(R)-1-ethoxycarbonyl-ethylimino]-methyl}-1H-indole-2-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 64 - 73

27
[ 118-48-9 ]
[ 6331-09-5 ]
[ 769120-98-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2603 - 2607

28
[ 687-47-8 ]
[ 6331-09-5 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 1215 - 1218

29
[ 6331-09-5 ]
[ 120-92-3 ]
[ 755039-47-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium acetate; sodium tris(acetoxy)borohydride; In dichloromethane; for 12h;	A solution of 128.2 g (0.83 mol) D-alanine ethyl ester×HCl and 71.5 g (0.85 mol) cyclopentanone in 1500 mL dichioromethane was combined with 70.1 (0.85 mol) sodium acetate and 265.6 g (1.25 mol) sodium triacetoxyborohydride. The reaction mixture was stirred for 12 h and then poured into 1.5 L of a 10% sodium hydrogen carbonate solution. The aqueous phase was extracted with dichloromethane. The combined organic phases were dried over Na2SO4 and evaporated down. Yield: 143.4 g of a compound Z2a (colourless oil)

Reference： [1]Patent: US2004/176380,2004,A1 .Location in patent: Page/Page column 9

30
[ 856001-12-2 ]
[ 6331-09-5 ]
C₃₁H₃₂F₃N₃O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane;	Example B. 2; M- (ethylcarbonimidoyl)-N, N-dimethyl-1, 3-propanediamine, monohydrochloride (0.0015 mol) was added to a mixture of intermediate (8) (0.001 mol), 1-hydroxy-lH- benzotriazole (0. 0015 mol), 4-methylmorpholine (0.004 mol) and D-alanine, ethyl ester, hydrochloride (0.001 mol) in dichloromethane (50 ml) and the reaction mixture was stirred overnight under nitrogen. The mixture was washed with 1N HC1 (20 ml), with a saturated NaHC03 solution (20 ml) and with brine, then dried and filtered off. The solvent was evaporated under reduced pressure and the obtained residue was stirred in hexane, yielding 0.470 g of compound (38) (mp. 213-215C).

Reference： [1]Patent: WO2005/58824,2005,A2 .Location in patent: Page/Page column 32

31
[ 6331-09-5 ]
[ 120-92-3 ]
[ 876371-14-1 ]

Yield	Reaction Conditions	Operation in experiment
		A solution of 128.2 g (0.83 mol) D-alanine ethylester×HCl and 71.5 g (0.85 mol) cyclopentanone in 1500 mL dichloromethane was combined with 70.1 (0.85 mol) sodium acetate and 265.6 g (1.25 mol) sodium triacetoxyborohydride. The reaction mixture was stirred for 12 h and then poured into 1.5 L of a 10% sodium hydrogen carbonate solution. The aqueous phase was extracted with dichloromethane. The combined organic phases were dried over Na2SO4 and evaporated down. Yield: 143.4 g of a compound Z2a (colourless oil)
	With sodium acetate; sodium tris(acetoxy)borohydride; In dichloromethane; for 12h;	A solution of 128.2 g (0.83 mol) D-alanine ethyl ester x HCl and 71.5 g (0.85 mol) cyclopentanone in 1500 mL dichloromethane is combined with 70.1 (0.85 mol) sodium acetate and 265.6 g (1.25 mol) sodium triacetoxyborohydride. The reaction mixture is stirred for 12 h and then poured into 1.5 L of a 10% sodium hydrogen carbonate solution. The aqueous phase is extracted with dichloromethane. The combined organic phases are dried over Na2SO4 and evaporated down. Yield: 143.4 g of a compound Z2a (colourless oil)
	With sodium acetate; sodium tris(acetoxy)borohydride; In dichloromethane; for 12h;	A solution of 128.2 g (0.83 mol) D-alanine ethylester×HCl and 71.5 g (0.85 mol) cyclopentanone in 1500 mL dichloromethane is combined with 70.1 (0.85 mol) sodium acetate and 265.6 g (1.25 mol) sodium triacetoxyborohydride. The reaction mixture is stirred for 12 h and then poured into 1.5 L of a 10% sodium hydrogen carbonate solution. The aqueous phase is extracted with dichloromethane. The combined organic phases are dried over Na2SO4 and evaporated down. Yield: 143.4 g of a compound Z2a (colourless oil)

Reference： [1]Patent: US2006/46989,2006,A1 .Location in patent: Page/Page column 13
[2]Patent: WO2006/21378,2006,A1 .Location in patent: Page/Page column 34
[3]Patent: WO2006/18182,2006,A1 .Location in patent: Page/Page column 57
[4]Patent: US2006/35903,2006,A1 .Location in patent: Page/Page column 14
[5]Patent: WO2004/76454,2004,A1 .Location in patent: Page/Page column 25

32
[ 6331-09-5 ]
[ 108235-80-9 ]
(R)-2-[((1R,2S,5R)-2-isopropyl-5-methyl-cyclohexanecarbonyl)-amino]-propionic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%	With triethylamine; In ethyl acetate; at 0 - 20℃; for 3h;	Synthesis of 2-lsopropyl-5-methyl-cyclohexanecarbonyl-D-Ala methyl ester(also known as: (R^-ffliR^S.deltaRy?-isopropyl-delta-methyl-cyclohexanecarbonyQ-amino]- propionic acid ethyl ester):; D-AIa ethyl ester hydrochloride was custom ordered from lndofine Chemical Co. To a stirred suspension of HCI. H-D-AIa-OEt (11.6 g; 71.6 mmol) in 100 mL of dry EtOAc, 21.14 mL (143.2 mmol) of Et3N were added and reaction mixture was cooled to O0C. 13.2 g (65.14 mmol) of p-menthoyl chloride was added and solution was stirred at 0C for 1 hour and at room temperature for additional 2 hours. The reaction mixture was diluted with EtOAc to 300 mL, washed with 1 N HCI, 5% NaHCO3, and water, and dried (Na2SO4). The solvent was removed and the residue was crystallized in Et2O - hexane mixture.The purity of this initial product, by HPLC, was about 93%. For additional purification, the EPO <DP n="40"/>product was dissolved in 100 ml_ of isopropanol and 100 mL of distilled water was added. Isopropanol was evaporated and precipitate was filtered off and dried in vacuum. The final product purity by HPLC was >96%. Yield 14.2 g (76%). Melting point 99-1030C.

Reference： [1]Patent: WO2006/103401,2006,A2 .Location in patent: Page/Page column 37-38

33
[ 6331-09-5 ]
(2R)-2-[(1-Thioxohexyl)amino]propionic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		A. (2R)-2-[(1-Thioxohexyl)amino]propionic acid Following the procedure of Example 1A except substituting <strong>[6331-09-5]D-alanine ethyl ester hydrochloride</strong> for glycine ethyl ester hydrochloride, the title compound is obtained.

Reference： [1]Patent: US4654355,1987,A

34
[ 56433-01-3 ]
[ 6331-09-5 ]
[ 70018-53-0 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In methanol; ethanol; water;	A mixture of 18.24 g of <strong>[6331-09-5]D-alanine ethyl ester hydrochloride</strong> in 60 ml of ethanol was added dropwise to a mixture of 25 ml of triethylamine in 60 ml of ethanol and the resulting mixture was heated to 80 C. The solution obtained was added dropwise at this temperature to a solution of 15 g of 2-chloro-6-nitrobenzyl bromide in 60 ml of ethanol. The mixture was stirred at 80 C. overnight and then evaporated to dryness. The residue was treated with 150 ml of deionised water and extracted twice with 100 ml of methylene chloride. The methylene chloride extracts were washed with water, dried over sodium sulphate and evaporated. The resulting product was purified by chromatography on silica gel with methylene chloride/5% methanol. There were obtained 16 g (93% of theory) of N-(2-chloro-6-nitrobenzyl)-D-alanine ethyl ester; nD25 =1.5247; [alpha]D =-6.9 (c=1% in ethanol).

Reference： [1]Patent: US4256748,1981,A

35
[ 64-17-5 ]
[ 338-69-2 ]
[ 6331-09-5 ]

Reference： [1]Chemical Communications,2020,vol. 56,p. 3373 - 3376
[2]Tetrahedron,2008,vol. 64,p. 1301 - 1308

36
[ 28393-06-8 ]
[ 6331-09-5 ]
[ 1009058-17-6 ]

Reference： [1]Tetrahedron,2008,vol. 64,p. 1301 - 1308

37
[ 6331-09-5 ]
[ 112-76-5 ]
[ 1009058-31-4 ]

Reference： [1]Tetrahedron,2008,vol. 64,p. 1301 - 1308

38
[ 6331-09-5 ]
[ 109-70-6 ]
[ 1108619-00-6 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetonitrile; at 50℃; for 9h;	Acetonitrile (380 mL), potassium carbonate (59.91 g; 0.419 mol), and 1-bromo-3-chloropropane 2 (180 g; 1.14 mol) were added to <strong>[6331-09-5]D-alanine ethyl ester hydrochloride</strong> 1 (58.54 g; 0.381 mol). A reaction was carried out while stirring at 50C for 9 hours. The reaction mixture was sampled, ethyl acetate and water were added thereto, the collected organic layer was analyzed by GC, and the reaction was finished after confirming that the peak derived from the D-alanine ethyl ester had disappeared (each peak in GC was: 1-bromo-3-chloropropane 2: 7.2 minutes, D-alanine ethyl ester: 7.4 minutes, and (R)-N-(3-chloropropyl)alanine ethyl ester: 16.1 minutes). Then, the solvent (acetonitrile) was evaporated at 50C under a reduced pressure of 60 mmHg, 180 mL of ethyl acetate and 180 mL of water were added to the obtained residue, and an ethyl acetate layer was collected. To the remaining aqueous layer was added another 180 mL of ethyl acetate, and an ethyl acetate layer was collected. Then, the ethyl acetate layers were combined and washed twice with 90 mL of saturated brine. After washing, 85 mL of an ethyl acetate solution containing 4.8 M hydrogen chloride gas and 53 mL of 2-propanol were added to the ethyl acetate layer, and stirring was performed at 60C for 30 minutes. After cooling, stirring was performed at 5C for 1 hour, and the precipitated solids were collected by filtration and washed with 150 mL of ethyl acetate, thereby giving the hydrochloride of (R)-N-(3-chloropropyl)alanine ethyl ester 3 (62.80 g; yield: 72%). The results of GC analysis showed that the chemical purity of the resultant hydrochloride 3 was 97.1 Area% (analyzed after liberating the hydrochloride). The results of high performance liquid chromatography (HPLC) analysis showed an optical purity of 100% ee. The HPLC conditions were as follows. Note that the HPLC analysis was performed after liberating the hydrochloride 3 and benzoylating it according to the same method as in Example 3 below.(HPLC conditions) Column: CHIRALCEL OD-H (4.6 mm × 25 cm)Mobile phase: hexane/2-propanol/diethylamine = 97/3/0.1 (v/v/v)Flow rate: 0.5 mL/minTemperature: 40CDetector: UV225 nm33 minutes (R), 43 minutes (S) The results of analysis of the resultant hydrochloride 3 were as follows. Melting point: 162C1H-NMR (D2O, 400MHz) delta 4.41 (2H, q, J=7.2Hz), 4.32-4.18 (1H, m), 3.85-3.75 (2H, m), 3.45-3.30 (2H, m), 2.35-2.20 (2H, m), 1.75-1.65 (3H, m), 1.40 (3H, t, J=7.2Hz)

Reference： [1]Patent: EP2192110,2010,A1 .Location in patent: Page/Page column 6

39
[ 6331-09-5 ]
[ 770-12-7 ]
[ 1186411-02-8 ]

Reference： [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 6071 - 6078

40
[ 6331-09-5 ]
[ 878-17-1 ]
(4-methyl)phenyl (ethoxy-L-alaninyl)phosphorochloridate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 6071 - 6078

41
[ 4530-20-5 ]
[ 6331-09-5 ]
[ 1376513-57-3 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 5455 - 5466

42
[ 1445534-11-1 ]
[ 6331-09-5 ]
diethyl 2,2'-((4-((4-hydroxy-2-(pyridazin-3-yl)pyrimidine-5-carboxamido)(4-methoxyphenyl)methyl)phenyl)phosphoryl)bis(azanediyl)dipropanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
59%		The phosphonic acid (200 mg, 0.4 mmol) and amino acid ethyl ester HC1 salt (1.6 mmol) in pyridine (5 mL) was added TEA (164 mg, 1.6 mmol). The mixture was stirred for 5 min before the addition of PPh3 (478 mg, 1.8 mmol) and Aldrithiol-2 (402 mg, 1.8 mmol) in pyridine. The resulting mixture was heated at 60C overnight. The mixture was thenconcentrated under vacuum and the residue was purified on silica gel chromatography to provide the desired compound. The following phosphonic diamides were prepared according to this procedure:

Reference： [1]Patent: WO2013/40790,2013,A1 .Location in patent: Page/Page column 92; 93

43
C₁₂H₁₈N₄O₃ [ No CAS ]
[ 6331-09-5 ]
C₁₆H₂₅N₅O₄ [ No CAS ]

Reference： [1]Archiv der Pharmazie,2015,vol. 348,p. 68 - 80

44
benzyl PMEG [ No CAS ]
[ 6331-09-5 ]
9-[2-(benzyloxy-(ethoxy-D-alanyl)-phosphonomethoxyl)ethyl]guanine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; 2,2'-dipyridyldisulphide; triethylamine; triphenylphosphine; at 60℃;	The compound 9-[2-(benzyloxy-(ethoxy-D-alanyl)-phosphonomethoxyl)ethyl] guanineis synthesized as illustrated below.

Reference： [1]Patent: WO2016/44281,2016,A1 .Location in patent: Paragraph 0265; 0266
[2]Patent: WO2017/48956,2017,A1 .Location in patent: Paragraph 0272

45
benzyl 9-[(2-phosphonomethoxy)ethyl]6-O-Me-guanine [ No CAS ]
[ 6331-09-5 ]
9-[2-(phenoxy-(ethoxy-D-alanyl)-phosphonomethoxyl)ethyl] 6-OMe-guanine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; 2,2'-dipyridyldisulphide; triethylamine; triphenylphosphine; at 60℃;	The compound 9-[2-(phenoxy-(ethoxy-D-alanyl)-phosphonomethoxyl)ethyl] 6-OMeguanine is synthesized as illustrated below.

Reference： [1]Patent: WO2016/44281,2016,A1 .Location in patent: Paragraph 0269; 0270
[2]Patent: WO2017/48956,2017,A1 .Location in patent: Paragraph 0276

46
[ 50-00-0 ]
[ 6331-09-5 ]
[ 105-50-0 ]
(+)-3,7-bis[(2R)-1-ethoxy-1-oxoprop-2-yl]-1,5-bis(ethoxycarbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	With sodium acetate; In water; at 20℃; for 24h;pH 4.0;	General procedure: (R)-alpha-Amino acid ester hydrochloride 2a-d (9.9 mmol), acetate buffer (2.8 mL) (pH 4), and 32% aqueous solution of formaldehyde (1.84 g, 19.8 mmol) were added to a mixture of AcONa (0.81 g, 9.9 mmol) and diethyl acetonedicarboxylate (1) (1.0 g, 4.95 mmol) with stirring. The reaction mixture was stirred for 24 h at ~20 C and extracted with CHCl3(20 mL). The organic layer was separated, washed with water (3×10 mL), and dried with anhydrous Na2SO4. After evaporation of the solvent at reduced pressure, the residue was subjected to chromatography on a column with SiO2 (eluent light petroleum ether-AcOEt (7 : 3)). (+)3,7-Bis[(2R)-1-ethoxy-1-oxoprop-2yl]-1,5-bis(ethoxycarbonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (3a). Compound 3a (2.03 g, 85%) was obtained from ester 2a (1.52 g) as a light yellow dense liquid, [alpha]D20 +21.0 (c 0.018, CHCl3) [(S)enantiomer 3a [alpha]D20 -23.0 (c 0.0085, CHCl3)8]. Found,m/z: 484.2409 [M]+. C23H36N2O9. Calculated: M = 484.2415.IR (neat), nu/cm-1: 1743 (O=CO), 1732 (C=O), 1464, 1446,1369, 1271, 1228, 1188, 1163, 1117, 1097, 1020. 1H NMR(CDCl3), delta: 1.31 (t, 12 H, 4 CH2Me, 3J = 7.1 Hz); 1.39 (d, 6 H,2 MeCH, 3J = 7.1 Hz); 3.25 (d, 2 H, Hax(2) and Hax(6),2J = 10.8 Hz); 3.38 (d, 2 H, Hax(4) and Hax(8), 2J = 10.8 Hz);3.49 (d, 2 H, Heq(4) and Heq(8), 2J = 10.8 Hz); 3.54 (q, 2 H,2 CH, 3J = 7.1 Hz); 3.63 (d, 2 H, Heq(2) and Heq(6), 2J = 10.8 Hz);4.20 (q, 4 H, 2 OCH2, 3J = 7.1 Hz); 4.25 (q, 4 H, 2 OCH2,3J = 7.1 Hz). 13C NMR (CDCl3), delta: 14.00, 14.31 (both CH2Me);15.22 (Me); 55.54 (C(2) and C(6)); 56.78 (C(4) and C(8)); 59.56(C(1) and C(5)); 60.37, 61.51 (both OCH2); 61.06 (CHN); 170.04(COO at C(1) and C(5)); 172.28 (COO); 202.89 (C=O).

Reference： [1]Russian Chemical Bulletin,2015,vol. 64,p. 2731 - 2736
Izv. Akad. Nauk, Ser. Khim.,2015,p. 2731 - 2736,6

47
[ 1189331-75-6 ]
[ 6331-09-5 ]
[ 147-93-3 ]
C₂₄H₃₂N₂O₇S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
12.4%		General procedure: Amixture of iminosugar aldehyde 3 (1.2mmol), alanine methyl ester hydrochloride 4(b-c) (1.0 mmol), and NaHCO3powder was dissolved in 5 mL anhydrous toluene and was stirred at 40 Cunder N2 atmosphere for 30 min. Then, 2-mercaptobenzoicacid (2.0 mmol) was added accompanied with DCC (2.0equiv.) and DMAP (0.2 equiv.) and the mixture was stirred at 40 Cfor 12 h. After the reaction finished (monitored by TLC), solid K2CO3was added to the solution to neutralize 2-mercaptobenzoicacid and then was removed with DCU by filtration. Subsequently, the solvent was removed under reduced pressure to get acrude product was purified using flash columnchromatography (petroleum ether -ethyl acetate V/V =2:1) to get 6b, 7b and 6c in the yields of 36.8% and12.4%, respectively.Compounds6-7(b-c)(1 mmol) was dissolved in 10 mL 90 % CF3COOH.The water solution was stirredunder nitrogen atmosphere at room temperature for 1 h. Afterthe reaction completed, the solvent was evaporated under reduced pressure toget a crude product that was purified using flash column chromatography (dichloromethane- methanol V/V = 5:1) to get the unprotected aza-C-pseudonucleosides 8-9(b-c) in the yieldsof 85%~90%. Compounds 8-9(b-c)(0.6 mmol) was dissolved in 3 mL anhydrous dichloromethane.Dry Et3N (1 mL) was added to the solution and the mixture wasstirred under nitrogen atmosphere at 50 oC for 12 h. Afterthe reaction completed, the solvent was evaporated under reduced pressure toget a crude product that was purified using flash column chromatography (ethylacetate - methanol V/V = 10:1) to get the target tetracyclic iminosugars fused benzo[e][1,3]thiazin-4-one 1-2(b-c).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 1738 - 1741

48
[ 6331-09-5 ]
[ 100-20-9 ]
C₁₈H₂₄N₂O₆ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2017,vol. 139,p. 6605 - 6610

49
[ 67561-03-9 ]
[ 6331-09-5 ]
ethyl (R)-2-((2-(((benzyloxy)carbonyl)amino)ethyl)amino)propanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
42 g	With sodium tris(acetoxy)borohydride; triethylamine; In methanol; dichloromethane; at 0 - 20℃;	36 g of <strong>[6331-09-5]D-alanine ethyl ester hydrochloride</strong> was dissolved in 200 mL of DCM.Add 25g of triethylamine to neutralize,The salt was removed by filtration.Collect the filtrate,40 g of N-Cbz-aminoacetaldehyde in 300 mL of methanol was added.Stir for 15min,Cool down to 0 C.Add 48g of triethylamine,87 g of sodium triacetoxyborohydride was added in portions.After the addition,Continue to stir,Slowly rise to room temperature,Stir overnight.The TLC monitors until the reaction is complete.The reaction system is quenched by adding a saturated sodium hydrogencarbonate solution.Liquid separation,The water layer was extracted once more with 200mLDCM.Combine the organic phase,Concentrate to give a clear liquid.Separation and purification by silica gel column chromatography (using n-heptane / ethyl acetate = 1/2 as eluent)42 g of a colorless viscous liquid were obtained.

Reference： [1]Patent: CN108129404,2018,A .Location in patent: Paragraph 0112; 0113

50
[ 500011-98-3 ]
[ 6331-09-5 ]
(R)-ethyl 2-(5-chloro-2-(1-(3-chloropyridin-2-yl)-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxamido)-3-methylbenzamido)propanoate [ No CAS ]

Reference： [1]Chinese Chemical Letters,2018,vol. 29,p. 1254 - 1256

51
[ 1053837-59-4 ]
[ 6331-09-5 ]
(R)-ethyl 2-(5-bromo-2-(1-(3-chloropyridin-2-yl)-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxamido)-3-methylbenzamido)propanoate [ No CAS ]

Reference： [1]Chinese Chemical Letters,2018,vol. 29,p. 1254 - 1256

52
[ 1070644-63-1 ]
[ 6331-09-5 ]
(R)-ethyl 2-(2-(1-(3-chloropyridin-2-yl)-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxamido)-5-cyano-3-methylbenzamido)pro- panoate [ No CAS ]

Reference： [1]Chinese Chemical Letters,2018,vol. 29,p. 1254 - 1256

53
C₁₁H₁₂O₃ [ No CAS ]
[ 6331-09-5 ]
ethyl N-[4-(2,4-dihydroxyphenyl)pentanoyl]-D-alaninate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%	With triethylamine; In N,N-dimethyl-formamide; at 80℃; for 15h;	To a solution of compound F' (768 mg, 4.0 mmol) and <strong>[6331-09-5]D-alanine ethyl ester hydrochloride</strong> (D-alanine: (R)-2-aminopropionic acid; CAS: 6331-09-5) (675 mg, 4.4 mmol) in 20 ml of DMF was added TEA (253 mg, 2.5 mmol). The reaction mixture was heated at 80C for 15 h. The mixture was cooled to ambient temperature. The mixture was then poured into 200 ml of water and extracted three times with EtOAc. The combined organic layers were washed with water three times and concentrated to dryness under vacuum. The crude product was further purified by silica gel column chromatography, eluting with CFbC^MeOH = 50: 1 to give 650 mg of compound 16 in the form of a yellow solid with a yield of 60%. The MS and NMR spectra are in accordance with the desired product.

Reference： [1]Patent: WO2018/220020,2018,A2 .Location in patent: Page/Page column 37

54
[ 203798-34-9 ]
[ 6331-09-5 ]
diethyl 2,2'-((3,6-diaminopyrazine-2,5-dicarbonyl)bis(azanediyl))(2R,2'R)-dipropionate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60.6%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 50℃; for 1h;Inert atmosphere;	Under an inert atmosphere, a flame dried round-bottom flask (100 mL) equipped with a magnetic stir bar was charged with 3,6-diaminopyrazine-2,5-dicarboxylic acid (1.0 g), <strong>[6331-09-5]D-alanine ethyl ester hydrochloride</strong> (1.86 g), EDC.HCl (2.70 g), HOBt.H2O (2.65 g), and Et3N (2.0 mL) in DMF (anhydrous, 80 mL). Volatiles were removed under reduced pressure at 50 C. to generate a dark semi-solid. After cooling, acetonitrile (?100 mL) was added and solution allowed to stand for about an hour. A red precipitate was isolated by centrifugation, washed with EtOAc and dried. Total weight 1.30 gm of diester (3.06 mmol, 60.6% isolated yield). This material (1.3 g) was taken forward without further purification.
60.6%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 50℃;Inert atmosphere;	Under an inert atmosphere, a flame dried round-bottom flask (100 mL) equipped with a magnetic stir bar was charged with 4 3,6-diaminopyrazine-2,5-dicarboxylic acid (1.0 g), 130 <strong>[6331-09-5]D-alanine ethyl ester hydrochloride</strong> (1.86 g), 6 EDC.HCl (2.70 g), HOBt.H2O (2.65 g), and 131 Et3N (2.0 mL) in 7 DMF (anhydrous, 80 mL). Volatiles were removed under reduced pressure at 50 C. to generate a dark semi-solid. After cooling, 31 acetonitrile (100 mL) was added and solution allowed to stand for about an hour. A red 132 precipitate was isolated by centrifugation, washed with EtOAc and dried. Total weight 1.30 gm of diester (3.06 mmol, 60.6% isolated yield). This material (1.3 g) was taken forward without further purification.

Reference： [1]Patent: US2019/125902,2019,A1 .Location in patent: Paragraph 0174; 0175
[2]Patent: US2019/125901,2019,A1 .Location in patent: Paragraph 0179; 0180

55
methyl phenyl (4-methylpent-3-en-1-yl)phosphonate [ No CAS ]
[ 6331-09-5 ]
(2R)-ethyl 2-(((4-methylpent-3-en-1-yl)(phenoxy)phosphoryl)amino)propanoate [ No CAS ]
(2R)-ethyl 2-(((4-methylpent-3-en-1-yl)(phenoxy)phosphoryl)amino)propanoate [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2019,vol. 10,p. 1284 - 1289

56
C₇₈H₇₈FN₁₁O₁₂ [ No CAS ]
[ 6331-09-5 ]
C₈₃H₈₈N₁₂O₁₄ [ No CAS ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 14162 - 14168

57
C₇₁H₇₁FN₁₀O₁₃ [ No CAS ]
[ 6331-09-5 ]
C₇₆H₈₁N₁₁O₁₅ [ No CAS ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 14162 - 14168

58
[ 6331-09-5 ]
[ 79060-88-1 ]
C₅H₁₁NO₂*C₃₂H₁₂BF₂₄^(1-)*H⁽¹⁺⁾ [ No CAS ]

Reference： [1]Chemical Communications,2019,vol. 56,p. 161 - 164

59
[ 6331-09-5 ]
[ 105-36-2 ]
(R)-N-(carboxymethyl)alanine, diethyl ester [ No CAS ]

Reference： [1]Chemical Communications,2020,vol. 56,p. 3373 - 3376

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[ 6331-09-5 ] Synthesis Path-Upstream 1~4

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