[ CAS No. 3364-80-5 ]

Name: 3364-80-5|Thiazole-4-carbaldehyde|97%
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Product Details of [ 3364-80-5 ]

CAS No. :	3364-80-5	MDL No. :	MFCD00626896
Formula :	C₄H₃NOS	Boiling Point :	222.4°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	-
M.W :	113.14 g/mol	Pubchem ID :	2763214
Synonyms :

Calculated chemistry of of [ 3364-80-5 ]

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.5
TPSA :	58.2 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	-0.97
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	0.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	3.78 mg/ml ; 0.0334 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	3.18 mg/ml ; 0.0281 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.18
Solubility :	7.41 mg/ml ; 0.0655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Safety of [ 3364-80-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 3364-80-5 ]

* 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 [ 3364-80-5 ]
Downstream synthetic route of [ 3364-80-5 ]

[ 3364-80-5 ] Synthesis Path-Upstream 1~10

1
[ 936371-70-9 ]
[ 3364-80-5 ]

Reference： [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 8, p. 1850 - 1864

2
[ 3364-76-9 ]
[ 3364-80-5 ]

Reference： [1] Patent: WO2004/60889, 2004, A1, . Location in patent: Page 20

3
[ 3364-79-2 ]
[ 3364-80-5 ]

Reference： [1] Heterocycles, 2004, vol. 63, # 10, p. 2385 - 2392

4
[ 116045-55-7 ]
[ 3364-80-5 ]

Reference： [1] Synthesis, 1987, # 11, p. 998 - 1001

5
[ 99185-90-7 ]
[ 3364-80-5 ]

Reference： [1] Journal of Medicinal and Pharmaceutical Chemistry, 1959, vol. 1, p. 577,594
[2] Helvetica Chimica Acta, 1951, vol. 34, p. 143,147

6
[ 41040-93-1 ]
[ 3364-80-5 ]

Reference： [1] Journal of Organic Chemistry, 1973, vol. 38, p. 3316 - 3318
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1986, p. 1265 - 1268

7
[ 41040-93-1 ]
[ 3364-80-5 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1986, p. 1265 - 1268

8
[ 3364-80-5 ]
[ 7036-04-6 ]

Yield	Reaction Conditions	Operation in experiment
74.3%	at 0℃; for 1 h;	To a solution of thiazole-4-carboxaldehyde (0.810 ml, 9.67 mmol, Combi-Blocks Inc.) in MeOH (48.3 ml) at 0 °C was added sodium borohydride (0.341 ml, 9.67 mmol, Sigma-Aldrich Chemical Company, Inc.) in portions. The reaction mixture was allowed to stir for 1 hour. Saturated aqueous ammonium chloride solution was carefully added and the reaction mixture was filtered. The filtrate was concentrated in vacuo. The solid was taken up in 10percent MeOH/DCM and filtered through a plug of silica gel to provide thiazol- 4-ylmethanol (0.826 g, 7.18 mmol, 74.3percent yield) as a yellow oil. MS m/z = 116.0 [M+H]⁺. Calculated for C₄H₅NOS: 115.009. H NMR (400 MHz, CHLOROFORM -J) δ ppm 2.58 (br. s., 1 H) 4.86 (s, 2 H) 7.27 - 7.30 (m, 1 H) 8.83 (d, J=l .76 Hz, 1 H)

Reference： [1] Patent: WO2014/138484, 2014, A1, . Location in patent: Page/Page column 167; 168
[2] Patent: WO2010/132999, 2010, A1, . Location in patent: Page/Page column 137

9
[ 3364-80-5 ]
[ 1452-15-9 ]

Reference： [1] Synlett, 2009, # 20, p. 3378 - 3382

10
[ 3364-80-5 ]
[ 95-54-5 ]
[ 148-79-8 ]

Yield	Reaction Conditions	Operation in experiment
85%	With sodium metabisulfite In N,N-dimethyl-formamide at 120℃;	General procedure: A solution of substituted o-phenyldiamine (1.0 equiv), thiazole-4-aldehyde or pyridine-2-aldehyde (1.0 equiv) with sodium pyrosulfite in DMF was stirred at 120° C overnight. On completion of the reaction monitored by TLC, the solvent was evaporated and the residue was purified by silica gel chromatography by DCM/MeOH system to afford the final product. If necessary, the crudeproduct could be recrystallized in DCM or dichloroethane to afford pure sample.

Reference： [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 13, p. 3774 - 3780
[2] Journal of the American Chemical Society, [3] Journal of the American Chemical Society, 2010, vol. 132, p. 1230 - 1231
[4] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 5, p. 1985 - 1988
[5] Molecules, 2017, vol. 22, # 2,
[6] Patent: US10125116, 2018, B2, . Location in patent: Page/Page column 6

[ 3364-80-5 ] Synthesis Path-Downstream 1~31

1
[ 41040-93-1 ]
[ 3364-80-5 ]

Reference： [1]Journal of Organic Chemistry,1973,vol. 38,p. 3316 - 3318
[2]Journal of the Chemical Society. Perkin transactions II,1986,p. 1265 - 1268

2
[ 3364-80-5 ]
[ 79265-30-8 ]
[ 112969-98-9 ]

Reference： [1]Journal of Organic Chemistry,1988,vol. 53,p. 1748 - 1761

3
[ 3364-80-5 ]
[ 35198-67-5 ]
[ 26097-80-3 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1980,vol. 19,p. 539 - 541

4
[ 3364-80-5 ]
[ 136609-85-3 ]
5-methyl-6-<2-(4-thiazolyl)-5-benzimidazoyl>-2,3,4,5-tetrahydro-pyridazin-3-one [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,1993,vol. 28,p. 129 - 140

5
[ 3364-80-5 ]
[ 41827-98-9 ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 2321 - 2330
[2]Synthesis,1987,p. 998 - 1001
[3]Organic Letters,2015,vol. 17,p. 4542 - 4545

6
[ 116045-55-7 ]
[ 3364-80-5 ]

Reference： [1]Synthesis,1987,p. 998 - 1001

7
[ 936371-70-9 ]
[ 3364-80-5 ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 1850 - 1864

8
[ 3364-80-5 ]
[ 3453-00-7 ]
[ 936331-91-8 ]

Reference： [1]Organic Letters,2007,vol. 9,p. 1875 - 1878

9
[ 3364-76-9 ]
[ 3364-80-5 ]

Yield	Reaction Conditions	Operation in experiment
		A stirred mixture of 4-CHLOROMETHYLTHIAZOLE (1g, 5.88 MMOL) and hexamine (1.64g, 11.76 mmol, 2eq) in 50percent acetic acid (10 mL) was heated at reflux for 3 hours. The reaction mixture was allowed to cool for five minutes and then concentrated hydrochloric acid (2.5 mL) was added. The resulting reaction mixture was refluxed for a further five minutes prior to dilution of the reaction mixture with water (50 mL). The resulting reaction mixture was extracted with dichloromethane (6 x 50 mL). The extracts were combined and washed once with sodium bicarbonate (50 mL), dried over NA2SO4 AND evaporated to give the title compound as a gum. 'H NMR (CDCI3) : 8 10. 14 (s, 1H), 8.93 (s, 1H), 8.28 (s, 1H).

Reference： [1]Patent: WO2004/60889,2004,A1 .Location in patent: Page 20

10
[ 3364-80-5 ]
leucine tert-butyl ester hydrochloride [ No CAS ]
[ 521956-39-8 ]

Yield	Reaction Conditions	Operation in experiment
		The title compound was prepared from 1, 3-thiazole-4-carboxaldehyde (Synthesis, 1987, 998; 1.97 g, 17.5 MMOL) and 2-amino-4-methylpentanoic acid TERT-BUTYL ester, hydrochloride (3.91 g, 17.5 MMOL) in a similar manner to that described for Intermediate 1.
	With triethylamine; In dichloromethane; for 20h;Heating / reflux;	A stirred mixture of 2-amino-4-methyl-pentanoic acid tert-butyl ester, hydrochloride (2. 1G, 9.38 mmol), 1, 3-thiazole-4-carboxaldehyde (Intermediate b) (1. 06 g, 9.38 MMOL) and triethylamine (1.31 mL, 9.38 MMOL) in dichloromethane (25 mL) was heated under reflux under nitrogen for 20 hours. The reaction mixture was allowed to cool to room temperature, washed twice with water, dried over NA2SO4 and evaporated to give the title compound as an oil. 'H NMR (CDCI3) : 5 8.84 (s, 1H), 8.49 (d, 1 H), 8.01 (s, 1H), 4.00 (dd, 1 H), 1.90-1. 70 (m, 2H), 1.64-1. 56 (m, 1H), 1.47 (s, 9H), 0.96 (d, 3H) and 0.91 (d, 3H).

Reference： [1]Patent: WO2004/60889,2004,A1 .Location in patent: Page 15
[2]Patent: WO2004/60889,2004,A1 .Location in patent: Page 20

11
[ 3364-80-5 ]
2-Hydroxy-2-(thiazol-4-yl)ethanamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
19%	With sodium borohydrid; trifluoroacetic acid; In tetrahydrofuran;	EXAMPLE Q 2-Hydroxy-2-(thiazol-4-yl)ethanamine Prepared analogously to Example P by reaction of 4-formyl-thiazole with sodium borohydride and trifluoroacetic acid in tetrahydrofuran. The product obtained by extraction with methylene chloride is purified on a silica gel column using methanol as eluant. Yield: 19percent of theory 1 H-NMR spectrum (CDCl3 /CD3 OD): delta=4.880 ppm (dd, =CHOH)

Reference： [1]Patent: US4886814,1989,A

12
[ 3364-80-5 ]
[ 1018987-99-9 ]
[ 1018988-00-5 ]

Yield	Reaction Conditions	Operation in experiment
49%		Compound 1C (3.3 g, 8.3 mmol) and <strong>[3364-80-5]4-thiazolecarboxaldehyde</strong> (1.4 g, 12.4 mmol) in dichloroethane (16 mL) were stirred for 30 min. under nitrogen. Sodium triacetoxyborohydride (5.3 g, 24.9 mmol) was added and the reaction was stirred for 20 h. The mixture was diluted with CH2CI2 (20 mL) and washed with saturated aqueous NaHCO3. The organic phase was dried over Na2SO4 and concentrated. Column chromatography (12O g silica gel, eluting with 4percent 7N NH3/MeOH in CH2Cl2) gave 2.01 g ID as a white solid (49percent). 1H NMR (500.333 MHz, CDC13) delta 8.90 (dd, J= 4.1, 1.7 Hz, IH), 8.76 (d, J= 1.9 Hz, IH), 8.11 (dd, J= 8.0, 1.5 Hz, IH), 7.72 (dd, J = 7.3, 2.3 Hz, IH), 7.51-7.46 (m, 2H), 7.37-7.33 (m, 3H), 7.31-7.29 (m, 2H), 7.18 (s, IH), 3.85 (s, br, 2H), 3.76 (s, 2H), 3.67 (br s, 2H), 3.26 (br s, IH), 3.02 (s, 3H), 2.78-2.71 (m, IH), 2.67-2.52 (m, 4H), 2.46-2.37 (m, IH), 2.14-2.04 (m, 2H). TOF MS E+ 499.21.

Reference： [1]Patent: WO2008/48171,2008,A1 .Location in patent: Page/Page column 25

13
[ 3364-80-5 ]
[ 10272-07-8 ]
[ 1092389-48-4 ]

Reference： [1]Synlett,2008,p. 2429 - 2432

14
[ 3364-80-5 ]
[ 873692-91-2 ]
[2-(2-dimethylamino-ethyl)-benzo[b]thiophen-3-yl]-thiazol-4-yl-methanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 14; To a cooled (-78° C.) solution of [2-(3-bromo-benzo[b]thiophen-2-yl)-ethyl]-dimethyl-amine (200 mg, 0.7 mmol) in anhydrous toluene (8 mL), TMEDA (110 uL, 0.7 mmol) was added followed by nBuLi (0.47 mL, 0.75 mmol, 1.6M in hexanes). The mixture was stirred for 40 min at -78° C. and a solution of <strong>[3364-80-5]thiazole-4-carbaldehyde</strong> (0.32 g, 2.8 mmol) in dichloromethane (1 mL) was added. The mixture was stirred for 16 hrs during which the temperature reached room temperature. The reaction was quenched with water, the resulting mixture was basified by the addition of NH4OH and extracted with EtOAc. The combined organic layers were concentrated and subjected to mass triggered preparative HPLC to afford [2-(2-dimethylamino-ethyl)-benzo[b]thiophen-3-yl]-thiazol-4-yl-methanol (Compound 14-1) (200 mg). MH+=318.8.

Reference： [1]Patent: US2006/14797,2006,A1 .Location in patent: Page/Page column 26

15
[ 3364-80-5 ]
[ 911491-26-4 ]
[ 911491-65-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 4245 - 4249

16
[ 3364-80-5 ]
[ 1018678-55-1 ]
C₂₀H₁₇F₃N₄OS [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 4555 - 4559

17
[ 3364-80-5 ]
[ 1018678-63-1 ]
C₁₉H₁₅F₃N₄OS [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 4555 - 4559

18
[ 3364-80-5 ]
[ 95-54-5 ]
[ 148-79-8 ]

Yield	Reaction Conditions	Operation in experiment
85%	With sodium metabisulfite; In N,N-dimethyl-formamide; at 120℃;	General procedure: A solution of substituted o-phenyldiamine (1.0 equiv), thiazole-4-aldehyde or pyridine-2-aldehyde (1.0 equiv) with sodium pyrosulfite in DMF was stirred at 120° C overnight. On completion of the reaction monitored by TLC, the solvent was evaporated and the residue was purified by silica gel chromatography by DCM/MeOH system to afford the final product. If necessary, the crudeproduct could be recrystallized in DCM or dichloroethane to afford pure sample.

Reference： [1]Bioorganic and Medicinal Chemistry,2015,vol. 23,p. 3774 - 3780
[2]Journal of the American Chemical Society,2010,vol. 132,p. 1230 - 1231
[3]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 1985 - 1988
[4]Molecules,2017,vol. 22
[5]Patent: US10125116,2018,B2 .Location in patent: Page/Page column 6

19
[ 3364-80-5 ]
[ 73874-95-0 ]
[ 1228837-31-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 2052 - 2062

20
[ 3364-80-5 ]
[ 7524-50-7 ]
[ 1240523-18-5 ]

Yield	Reaction Conditions	Operation in experiment
		(S)-Methyl 3-phenyl-2-(thiazol-4-ylmethylamino)propanoate (34.8.C).L-Phenylalanine methyl ester HCl 34.8.A (2.15 g, 10.0 mmol) was partitioned with DCM and saturated NaHCO3. The aqueous layer was extracted with DCM (2X). The organic layers were combined, dried with sodium sulfate, filtered, and concentrated. The residue was dissolved in DCM (30 ml) and AcOH (571 muL, 10 mmol), thiazole-4-carboxaldehyde 34.8.B (1.13 g, 10 mmol), and NaBH(OAc)3 (4.24 g, 20 mmol) were added and the reaction mixture was stirred at room temperature for 3 h. The reaction mixture was quenched with NaHCO3(sat) and extracted with DCM. The organic extracts were dried with sodium sulfate, filtered, and concentrated. The resulting residue was partially purified on a silica gel column (120 g, 0-8percent MeOH:DCM) to yield 34.8.C as a crude oil (2.25 g).

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 114-115

21
[ 3364-80-5 ]
[ 1240521-67-8 ]
[ 1240521-68-9 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium acetate; sodium tris(acetoxy)borohydride; In 1,2-dichloro-ethane; N,N-dimethyl-formamide; at 25℃;	(2S)-3-(4-fluorophenyl)-N-(l-methyl-3-(2-(methylamino)pyrimidin-4-yl)- lH-pyrazol-5-yl)-2-(thiazol-4-ylmethylamino)propanamide (9). The reaction mixture of (2iS)-2-amino-3 -(4-fluorophenyl)-N-( 1 -methyl-3 -(2-(methylamino)pyrimidin-4-yl)- 1 H- pyrazol-5-yl)propanamide, 9.F (20.0 mg, 54.0 mumol), <strong>[3364-80-5]thiazole-4-carbaldehyde</strong> (7.4 mg, 65.0 mumol) and sodium triacetoxyborohydride (34.0 mg, 162.0 mumol) in DCE (1.0 ml), DMF (0.1 ml) and sodium acetate (3eqv. 3.0 mg) was stirred at 25 0C overnight. The LCMS indicated compound 9 was formed. The crude mixture was purified by preperative HPLC to give the compound 9. 1H NMR (500 MHz, MeOH) delta ppm 9.13 (1 H, d, J= 2.0 Hz), 8.23 (1 H, d, J= 5.0 Hz), 7.82 (1 H, s), 7.35 (1 H, d, J = 5.0 Hz). 7.32-7.30 (2 H, m), 7.13-7.11 (2 H, m), 6.95 (1 H, s), 4.53-4.46 (2 H, m), 4.37-4.34 (1 H, m), 3.62 (3 H, s), 3.46-3.45(1 H, m), 3.23-3.21(1 H, m), 3.08 (3 H, s). MS ESI (pos.) m/e: 467.2 (M+H)+.

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 55

22
[ 3364-80-5 ]
[ 1240521-75-8 ]
[ 1240521-76-9 ]

Yield	Reaction Conditions	Operation in experiment
25%		(2S)-N-(3-(lH-pyrazol-3-yl)phenyl)-3-phenyl-2-(thiazol-4- ylmethylamino)propanamide (12). To a solution of (2S)-N-(3-(lH-pyrazol-3-yl)phenyl)-2- amino-3-phenylpropanamide 12.C (200 mg, 0.65 mmol) in DCM (5 mL) was added thiazole- 4-carbaldehyde (73 mg, 0.65 mmol, available from Combi-Blocks). The mixture was stirred for Ih, then sodium triacetoxyborohydride (207mg, 0.98mmol) was added and the mixture stirred for an additional hour at room temperature. The mixture was then concentrated and the crude product purified by reverse phase chromatography (0-100percent CH3CN/water + 0.5percent TFA) to afford (2S)-N-(3-(lH-pyrazol-3-yl)phenyl)-3-phenyl-2-(thiazol-4- ylmethylamino)propanamide 12 as a white solid (66.7 mg, 25percent yield). LCMS ESI (pos.) m/e: 404.0 (M+l): IH NMR (500 MHz, MeOH-D4) delta ppm 9.11 (d, J=I .96 Hz, 1 H), 7.82 - 7.87 (m, 1 H), 7.80 (d, J=I.96 Hz, 1 H), 7.74 (d, J=2.20 Hz, 1 H), 7.51 - 7.60 (m, 1 H), 7.21 - 7.38 (m, 7 H), 6.68 (d, J=2.20 Hz, 1 H), 4.50 (d, J=5.38 Hz, 2 H), 4.29 (dd, J=9.29, 5.87 Hz, 1 H), 3.43 (dd, J=13.45, 5.62 Hz, 1 H), 3.27 (dd, J=13.45, 9.29 Hz, 1 H).

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 59-60

23
[ 3364-80-5 ]
[ 1240521-91-8 ]
[ 1240521-92-9 ]
(2S)-N-(2-methoxy-5-(1H-pyrazol-4-yl)pyridin-3-yl)-3-phenyl-2-(thiazol-5-ylmethylamino)propanamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
57%		(2S)-N-(2-methoxy-5-(lH-pyrazol-4-yl)pyridin-3-yl)-3-phenyl-2-(thiazol-5- ylmethylamino)propanamide (15.1). To a solution of a 1 :9 mixture of (2S)-2-amino-N-(2- methoxy-5-(lH-pyrazol-4-yl)pyridin-3-yl)-3-phenylpropanamide 15.1. D and (S)-2-amino-N- (2-oxo-5-(lH-pyrazol-4-yl)-l,2-dihydropyridin-3-yl)-3-phenylpropanamide (90 mg, 0.28 mmol) in DCM (1 rnL) was added <strong>[3364-80-5]thiazole-4-carbaldehyde</strong> (26 mg, 0.28 mmol) and was then stirred for 1 hour. Sodium triacetoxyborohydride (170 mg, 0.82 mmol) and acetic acid (16 muL, 0.28 mmol) was then added, the mixture was stirred for an additional 1 hour at room temperature, concentrated and the crude product purified by reverse phase chromatography (0-100percent CH3CN/water + 0.5percent TFA) to afford (2S)-N-(2-methoxy-5-(lH-pyrazol-4- yl)pyridin-3-yl)-3-phenyl-2-(thiazol-5-ylmethylamino)propanamide 15.1 (5.7 mg, 57percent) as a white solid. LCMS ESI (pos.) m/e: 435.1 (M+l): IH NMR (500 MHz, MeOH-D4) delta ppm 9.13 (d, J=I.83 Hz, 1 H), 8.50 (d, J=I.83 Hz, 1 H), 8.15 (d, J=I.83 Hz, 1 H), 7.94 (s, 2 H), 7.80 (d, J=I.83 Hz, 1 H), 7.25 - 7.39 (m, 5 H), 4.46 - 4.56 (m, 3 H), 3.91 (s, 3 H), 3.41 (dd, J=13.43, 6.10 Hz, 1 H), 3.24 (dd, J=13.43, 9.16 Hz, 1 H).

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 67-68

24
[ 3364-80-5 ]
(2S)-2-amino-3-(4-fluorophenyl)-N-(1-methyl-3-(2-methylpyridin-4-yl)-1H-pyrazol-5-yl)propanamide ditrifluoroacetic acid salt [ No CAS ]
(2S)-3-(4-fluorophenyl)-N-(1-methyl-3-(2-methylpyridin-4-yl)-1H-pyrazol-5-yl)-2-(thiazol-4-ylmethylamino)propanamide dihydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
34%		(2S)-3-(4-Fluorophenyl)-N-(l-methyl-3-(2-methylpyridin-4-yl)-lH- pyrazol-5-yl)-2-(thiazol-4-ylmethylamino)propanamide (16.1). To a 100 ml flask was added (2S)-2-amino-3-(4-fluorophenyl)-N-(l-methyl-3-(2 -methylpyridin-4-yl)- lH-pyrazol-5- yl)propanamide TFA (85 mg, 0.182 mmoles), 5 ml of DCE, DIEA (48 mul, 0.27 mmole, Make sure pH = 7), 50 ul of AcOH and <strong>[3364-80-5]thiazole-4-carbaldehyde</strong> (16 mg, 0.15 mmole). The reaction was stirred at 65°C for 5 minutes at which time sodium triacetoxyborohydride (116 mg, 0.55 mmoles) was added and stirred at 65 0C for an additional 30 minutes. The solvent was then removed and the crude purified by reverse phase preparative HPLC to give (2S)-2-amino-3- (4-fluorophenyl)-N-( 1 -methyl-3 -(2-methylpyridin-4-yl)- 1 H-pyrazol-5 -yl)propanamide HCl (27.8 mg, 34percent yield) after salt exchange using 1 M HCl in ether (546 ul, 0.55 mmole). LCMS ESI (pos.) m/e: 451.1 (M+l): IH NMR (500 MHz, MeOH-J) delta ppm 9.04 (d, J=I.22 Hz, 1 H) 8.50 (d, J=6.11 Hz, 1 H) 8.16 (s, 1 H) 8.11 (d, J=6.11 Hz, 1 H) 7.78 (s, 1 H) 7.25 (dd, J=8.19, 5.26 Hz, 2 H) 6.95 - 7.10 (m, 3 H) 4.44 (s, 2 H) 4.41 (dd, J=8.93, 5.99 Hz, 1 H) 3.56 (s, 3 H) 3.40 (dd, J=13.33, 5.50 Hz, 1 H) 3.15 (dd, J=13.57, 9.41 Hz, 1 H) 2.70 (s, 3 H).

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 70-71

25
[ 3364-80-5 ]
[ 1240522-05-7 ]
[ 1240522-08-0 ]

Yield	Reaction Conditions	Operation in experiment
53%		S)-N-(l-Methyl-3-(pyridin-4-yl)-lH-pyrazol-5-yl)-3-phenyl-2-(thiazol-4- ylmethylamino)propanamide (17.2). To a rt solution of 17.1 (150 mg, 0.47 mmol) and <strong>[3364-80-5]thiazole-4-carbaldehyde</strong> (available from Combi-Blocks Inc.) (48 mg, 0.42 mmol) in1 ,2-dichloroethane (5.0 mL) was added 5percent HO Ac/1, 2- dichloroethane (0.1 mL) followed by sodium triacetoxyborohydride (248 mg, 867 mumol). After stirring at 60 0C for 35 mins, the reaction mixture was quenched with saturated NaHCO3 (4 mL), diluted with water (10 mL) and extracted by 1PrOHZCHCl3 (1 :1, 3 x 10 mL). The organic solvent was removed under reduced pressure. After purification of the residue by preparative HPLC (10-90percent CH3CN/water, 30 min), the combined product fractions was treated with saturated aqueous NaHCO3, extracted with 30percent 1PrOH /CHCl3 and concentrated to provide the title product 17.2 (104 mg, 53percent) as white solid. MS ESI (pos.) m/e: 419.1 (M+H); 1H NMR (400 MHz, CD3OD) delta ppm 3.08 (s, 2 H) 3.61 (s, 3 H) 3.68 (s, 1 H), 3.97 (s, 2 H) 6.73 (s, 1 H), 7.28 (m, 6 H), 7.78 (m, 2 H), 8.53 (m, 2 H), 8.97 (s, 1 H).

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 73-74

26
[ 3364-80-5 ]
[ 1240523-33-4 ]
[ 1240523-46-9 ]

Yield	Reaction Conditions	Operation in experiment
		(2S)-N-(3-(2-Aminopyridin-4-yl)phenyl)-3-phenyl-2-(thiazol-4- ylmethylamino)propanamide (36). To a solution of tert-butyl (S)-l-(3-(2-aminopyridin-4- yl)phenylamino)-l-oxo-3-phenylpropan-2-ylcarbamate (36.C) (200 mg, 0.46 mmol) in THF (2 mL) was added 4M HCl in dioxane (2 mL, 8 mmol). The mixture was stirred at room temperature for 2 hours and then was concentrated. The residue was neutralized with saturated aqueous NaHCO3 and extracted with 4:1 DCM/isopropanol. The organic layers were combined, washed with brine, dried on MgSO4 and concentrated. The residue was dissolved in DCM and then <strong>[3364-80-5]thiazole-4-carbaldehyde</strong> (56 mg, 0.50 mmol) was added. The mixture was stirred for Ih at room temperature at which time acetic acid (28 muL, 0.46 mmol) and sodium triacetoxyborohydride (293 mg, 1.38 mmol) were added. The mixture was stirred at room temperature for additional 2 hours, concentrated and the residue purified by reverse phase preparative HPLC to afford (2S)-N-(3-(2-aminopyridin-4-yl)phenyl)-3-phenyl-2- (thiazol-4-ylmethylamino)propanamide 36 (58 mg, 29percent yield) as a white solid. LCMS ESI (pos.) m/e: 430.1 (M+l): IH NMR (400 MHz, MeOH-D4) delta ppm 9.12 (d, J=I.96 Hz, 1 H), 7.91 - 7.97 (m, 2 H), 7.79 (d, J=1.96 Hz, 1 H), 7.42 - 7.57 (m, 3 H), 7.25 - 7.36 (m, 5 H), 7.18 - 7.21 (m, 1 H), 7.13 - 7.17 (m, 1 H), 4.42 - 4.54 (m, 2 H), 4.25 (dd, J=9.39, 5.87 Hz, 1 H), 3.42 (dd, J=13.30, 5.87 Hz, 1 H), 3.25 (dd, J=13.30, 9.00 Hz, 1 H).

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 121

27
[ 3364-80-5 ]
[ 1240523-57-2 ]
(S)-3-(3-phenyl-2-(thiazol-5-ylmethylamino)propanamido)-5-(pyridin-4-yl)benzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
36%		(S)-3-(3-Phenyl-2-(thiazol-5-ylmethylamino)pr opanamido)-5-(pyridin-4- yl)benzoic acid (45.2). To a solution of (S)-3-(2-amino-3-phenylpropanamido)-5-(pyridin-4- yl)benzoic acid (45.1) (181 mg, 0.50 mmol) in DCM (5 mL) was added thiazole-4- carbaldehyde (56 mg, 0.50 mmol). The mixture was stirred for Ih, sodium triacetoxyborohydride (212 mg, 1.00 mmol) was then added and the mixture stirred for an additional 1 hour at room temperature. The reaction mixture was then concentrated and the crude product purified by reverse phase chromatography (0-100percent CHsCN/water + 0.5percent TFA) to afford (S)-3-(3-phenyl-2-(thiazol-5-ylmethylamino)propanamido)-5-(pyridin-4-yl)benzoic acid (45.2) as a white solid (82 mg, 36percent yield). LCMS ESI (pos.) m/e: 459.0 (M+l). IH NMR (500 MHz, MeOH-D4) delta ppm 9.13 (d, J=I.96 Hz, 1 H), 8.93 (d, J=6.85 Hz, 2 H), 8.35 (d, J=I.22 Hz, 1 H), 8.32 - 8.34 (m, 2 H), 8.31 (t, J=I.83 Hz, 1 H), 8.18 - 8.23 (m, 1 H), 7.82 (d, J=I.96 Hz, 1 H), 7.23 - 7.37 (m, 5 H), 4.48 - 4.58 (m, 2 H), 4.35 (dd, J=9.29, 5.87 Hz, 1 H), 3.41 - 3.51 (m, 1 H), 3.24 - 3.30 (m, 1 H).

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 132
[2]Bioorganic and medicinal chemistry letters,2012,vol. 22,p. 5942 - 5947,6

28
[ 3364-80-5 ]
[ 1240521-28-1 ]
[ 1240521-30-5 ]

Yield	Reaction Conditions	Operation in experiment
9%	With sodium tris(acetoxy)borohydride; N-ethyl-N,N-diisopropylamine; In 1,2-dichloro-ethane; at 70℃; for 12h;	(S)-3-(4-Chlorophenyl)-N-(3-(pyridin-4-yl)isoxazol-5-yl)-2-(thiazol-4- ylmethylamino)propanamide (3.1). To a 20 ml vial were added (S)-2-amino-3-(4- chlorophenyl)-N-(3-(pyridin-4-yl)isoxazol-5-yl)propanamide 3.1.C (50 mg, 0.15 mmole), <strong>[3364-80-5]thiazole-4-carbaldehyde</strong> (20 mg, 0.18 mmole), sodium triacetoxyborohydride (62 mg, 0.29 mmole), 5 ml of DCE, and DIEA (97 mul, 0.15 mmole). The reaction was stirred at 700C for 12 hours. The reaction was then partitioned between 10 ml of water and 20 ml of DCM and the solvent was removed by rotary evaporation. The crude was purified using reverse phase preparative HPLC to give 5.55 mg of (S)-3-(4-chlorophenyl)-N-(3-(pyridin-4-yl)isoxazol-5- yl)-2-(thiazol-4-ylmethylamino)propanamide TFA salt 3.1 as a clear film (5.6 mg, 9percent yield). LCMS ESI (pos.) m/e: 440.1 (M+l): IH NMR (500 MHz, MeOH) delta ppm 9.01 (d, J=I.71 Hz, 1 H), 8.76 - 8.78 (m, 2 H), 8.19 (d, J=6.60 Hz, 2 H), 7.69 (dd, J=13.82, 8.68 Hz, 1 H), 7.24 (d, J=I.96 Hz, I H), 7.13 (d, J=8.3 I Hz, 2 H), 6.99 (d, J=8.31 Hz, 2 H), 4.35 - 4.45 (s, 1 H), 4.26 (m, 2 H), 3.34 (dd, J=8.56, 5.87 Hz, 1 H), 3.17 (dd, J=13.69, 5.87 Hz, 1 H).

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 37-38

29
[ 3364-80-5 ]
[ 1240524-14-4 ]
[ 1240524-17-7 ]

Yield	Reaction Conditions	Operation in experiment
8%		(S)-5-(l-(3-Phenyl-2-(thiazol-4-ylmethylamino)propanoyl)-6-(pyridin-4- yl)indolin-4-yl)-l,3,4-oxadiazol-2(3H)-oneTFA salt (57). To a 20 ml flask were added (S)-5-(l-(2-amino-3-phenylpropanoyl)-6-(pyridin-4-yl)indolin-4-yl)-l,3,4-oxadiazol-2(3H)- one TFA salt 57.1.C (80 mg, 0.19 mmole), 10 ml of DCE, DIEA (To pH = 7), thiazole-4- carbaldehyde (21 mg, 0.19 mmole). The reaction was stirred for 2 hour at which time sodium triacetoxyborohydride (119 mg, 0.56 mmole) was added and stirred for an additional 16 hours. The reaction was partitioned between DCM and water. The solvent was removed by rotary evaporation and the crude purified by reverse phase HPLC to (S)-5-(l-(3-phenyl-2- (thiazol-4-ylmethylamino)propanoyl)-6-(pyridin-4-yl)indolin-4-yl)- 1 ,3 ,4-oxadiazol-2(3H)- oneTFA salt 57 as a white solid (7.4 mg, 8 percent yield). IH NMR (400 MHz, MeOH) delta ppm 9.10 (d, J=1.96 Hz, 1 H), 8.81 - 8.87 (m, 3 H), 8.17 (d, J=5.09 Hz, 2 H), 8.03 (d, J=1.56 Hz,1 H), 7.82 (d, J=I.96 Hz, 1 H), 7.31 (s, 5 H), 4.73 (dd, J=IO.17, 5.48 Hz, 1 H), 4.49 - 4.58 (m,2 H), 4.07 (td, J=10.17, 6.26 Hz, 1 H), 3.47 (dd, J=12.91, 5.09 Hz, 1 H), 3.35 - 3.43 (m, 1 H), 3.28 (dd, J=13.11, 9.98 Hz, 1 H), 3.07 - 3.16 (m, 1 H), 2.93 - 3.05 (m, 1 H).

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 154-155

30
[ 3364-80-5 ]
[ 1240524-19-9 ]
[ 1240524-21-3 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium cyanoborohydride; In methanol; dichloromethane; at 55℃; for 1h;	(S)-3-Phenyl-l-(6-(pyridin-4-yl)-4-(5-thioxo-4,5-dihydro-l,3,4-oxadiazol-2-yl)indolin-l-yl)-2-(thiazol-4-ylmethylamino)propan-l-one (58). To a flask with (S)-2-amino-3-phenyl-l-(6-(pyridin-4-yl)-4-(5-thioxo-4,5-dihydro-l,3,4-oxadiazol-2- yl)indolin-l-yl)propan-l-one 58.C (41 mg, 0.092 mmol) was added <strong>[3364-80-5]thiazole-4-carbaldehyde</strong> (13 mg, 0.111 mmol). Then 1 mL MeOH and 0.8 mL dichloromethane were added followed by sodium cyanoborohydrre (17.5 mg, 0.28 mmol). The reaction was heated to 55 degree for 1 hour. Two drops of water was added and reaction was concentrated and purified on reverse phase HPLC to afford 30 mg (42percent) TFA salt of 58. IH NMR (400 MHz, MeOH) delta ppm 9.08 (d, J=1.96 Hz, 1 H) 8.81 - 8.91 (m, 3 H) 8.21 (d, J=6.65 Hz, 2 H) 8.11 (d, J=1.56 Hz, 1 H) 7.81 (d, J=1.96 Hz, 1 H) 7.26 - 7.34 (m, 5 H) 4.73 (dd, J=10.17, 5.09 Hz, 1 H) 4.47 - 4.59 (m,2 H) 4.08 (td, J=10.07, 6.46 Hz, 1 H) 3.47 (dd, J=12.91, 5.48 Hz, 1 H) 3.35 - 3.44 (m, 1 H) 3.22 - 3.30 (m, 1 H) 3.12 (td, J=9.88, 5.67 Hz, 1 H) 2.93 - 3.07 (m, 1 H).

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 156-157

31
[ 3364-80-5 ]
[ 1240524-28-0 ]
[ 1240524-29-1 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tris(acetoxy)borohydride; N-ethyl-N,N-diisopropylamine; In 1,2-dichloro-ethane; at 70℃; for 76h;	(S)-l-(3-Phenyl-2-(thiazol-4-ylmethylamino)propanoyl)-6-(pyridin-4- yl)indoline-4-carboxamide (60). To a 100 ml flask were added (S)-l-(2-amino-3- phenylpropanoyl)-6-(pyridin-4-yl)indoline-4-carboxamide 61.C (49 mg, 0.13 mmole), thiazole-5-carbaldehyde (16 mg, 0.14 mmole), sodium triacetoxyborohydride (49 mg, 0.23 mmole), 20 ml of DCE, and DIEA (30 mul, 0.17 mmole). The reaction was stirred at 7O0C for 4 hours at which time an additional 50 mg of sodium triacetoxyborohydride was added and stirred for an additional 72 hours. The reaction mixture was then partitioned between CH2Cl2 and water and the solvent was removed from the organic layer by rotary evaporation. The crude product was purified by reverse phase preparative HPLC to give (S)- l-(3-phenyl-2-(thiazol-4-ylmethylamino)propanoyl)-6-(pyridin-4-yl)indoline-4-carboxamide TFA salt 60 as light yellow solid (6.6 mg, 12 percent yield). LCMS ESI (pos.) m/e: 484.1 (M+l) IH NMR (500 MHz, MeOH) delta ppm IH NMR (500 MHz, MeOH), delta ppm 9.10 (d, J=1.96 Hz, 1 H), 8.87 - 8.96 (m, 3 H), 8.37 (d, J=6.85 Hz, 2 H), 8.03 (d, J=I.71 Hz, 1 H), 7.83 (d, J=I.96 Hz, 1 H), 7.24 - 7.37 (m, 5 H), 4.74 (dd, J=10.27, 5.14 Hz, 1 H), 4.46 - 4.60 (m, 2 H), 3.96 - 4.07 (m, 1 H), 3.48 (dd, J=12.96, 4.89 Hz, 1 H), 3.35 - 3.41 (m, 1 H), 3.28 (dd, J=12.96, 10.27 Hz, 1 H), 2.97 - 3.07 (m, 2 H).

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 159-160

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
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H315	Causes skin irritation
H316	Causes mild skin irritation
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H372	Causes damage to organs through prolonged or repeated exposure
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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. 3364-80-5 ]

Quality Control of [ 3364-80-5 ]

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Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 3364-80-5 ]

Application In Synthesis of [ 3364-80-5 ]

[ 3364-80-5 ] Synthesis Path-Upstream 1~10

[ 3364-80-5 ] Synthesis Path-Downstream 1~31

Related Functional Groups of [ 3364-80-5 ]

Aldehydes

Related Parent Nucleus of [ 3364-80-5 ]

Thiazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 3364-80-5 ]

Related Parent Nucleus of
[ 3364-80-5 ]