[ CAS No. 255735-88-7 ] {[proInfo.proName]}

Name: 255735-88-7|tert-Butyl 2-aminopropylcarbamate|98%
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SKU: A238203
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Quality Control of [ 255735-88-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 255735-88-7 ]

Product Details of [ 255735-88-7 ]

CAS No. :	255735-88-7	MDL No. :	MFCD09788609
Formula :	C₈H₁₈N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	174.24	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 255735-88-7 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.79
TPSA :	64.35 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	24.3 mg/ml ; 0.14 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	7.99 mg/ml ; 0.0459 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	8.55 mg/ml ; 0.0491 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Safety of [ 255735-88-7 ]

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

Application In Synthesis of [ 255735-88-7 ]

* 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 [ 255735-88-7 ]
Downstream synthetic route of [ 255735-88-7 ]

[ 255735-88-7 ] Synthesis Path-Upstream 1~7

1
[ 6627-89-0 ]
[ 78-90-0 ]
[ 149632-73-5 ]
[ 255735-88-7 ]

Reference： [1] Patent: WO2011/41713, 2011, A2, . Location in patent: Page/Page column 229

2
[ 149602-64-2 ]
[ 255735-88-7 ]

Reference： [1] Patent: EP1577302, 2005, A1, . Location in patent: Page/Page column 197

3
[ 24424-99-5 ]
[ 78-90-0 ]
[ 255735-88-7 ]

Reference： [1] Tetrahedron Letters, 2008, vol. 49, # 21, p. 3527 - 3529
[2] Synthesis, 2008, # 19, p. 3126 - 3130

4
[ 6627-89-0 ]
[ 78-90-0 ]
[ 255735-88-7 ]

Reference： [1] Synthesis, 2002, # 15, p. 2195 - 2202
[2] Organic Letters, 2005, vol. 7, # 7, p. 1295 - 1298
[3] Organic Syntheses, 2007, vol. 84, p. 209 - 214
[4] Journal of Medicinal Chemistry, 2016, vol. 59, # 1, p. 264 - 281

5
[ 110-89-4 ]
[ 255735-88-7 ]

Reference： [1] Patent: US2003/55250, 2003, A1,

6
[ 6627-89-0 ]
[ 78-90-0 ]
[ 149632-73-5 ]
[ 255735-88-7 ]

Reference： [1] Patent: WO2011/41713, 2011, A2, . Location in patent: Page/Page column 229

7
[ 13303-10-1 ]
[ 78-90-0 ]
[ 255735-88-7 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2000, vol. 8, # 6, p. 1343 - 1360

[ 255735-88-7 ] Synthesis Path-Downstream 1~40

1
[ 50-00-0 ]
[ 20924-05-4 ]
[ 1930-94-5 ]
[ 255735-88-7 ]
rac-2-[(2-tert-butyloxycarbonyl-amino-1-methyl-ethyl)-thyminacetyl-amino]-acetic acid-4-methoxy-2-nitro-phenylamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2000,vol. 8,p. 1343 - 1360

2
[ 13303-10-1 ]
[ 78-90-0 ]
[ 255735-88-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2000,vol. 8,p. 1343 - 1360

3
[ 6627-89-0 ]
[ 78-90-0 ]
[ 255735-88-7 ]

Reference： [1]Synthesis,2002,p. 2195 - 2202
[2]Organic Letters,2005,vol. 7,p. 1295 - 1298
[3]Organic Syntheses,2007,vol. 84,p. 209 - 214
[4]Journal of Medicinal Chemistry,2016,vol. 59,p. 264 - 281

4
[ 2495-35-4 ]
[ 255735-88-7 ]
[ 851017-82-8 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 1295 - 1298

5
[ 86-98-6 ]
[ 255735-88-7 ]
[2-(7-chloroquinolin-4-ylamino)propyl]carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 264 - 281
[2]Bioorganic and Medicinal Chemistry,2005,vol. 13,p. 2157 - 2165

6
[ 255735-88-7 ]
[ 851017-83-9 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 1295 - 1298

7
[ 255735-88-7 ]
[ 851017-84-0 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 1295 - 1298

8
{(1S)-1-[2-(1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]carbonyl}piperidin-4-yl)-4.5-dimethylphenyl]propyl}amine [ No CAS ]
[ 255735-88-7 ]
N-{(1S)-1-[2-(1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]carbonyl}piperidin-4-yl)-4,5-dimethylphenyl]propyl}ethane-1,2-diamine trifluoroacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		tert-Butyl (2-aminoethyl) carbamate (17.3 mg, 0.1 mmol), sodiumtriacetoxyborohydride (64 mg, 0.3 mmol) and glacial acetic acid (17 IL, 0. 3 MMOL) were added to a solution of 113 (50 mg, 0.1 mmol) in DCM (1.0 ML) and the resulting mixture allowed to stir at r. t. for 18 h. The reaction mixture was poured into saturated aqueous sodium bicarbonate and extracted three times with EtOAc. The combined organic extracts were washed with brine, dried (MGS04), filtered, and the filtrate concentrated IN VACUO. The crude residue was treated with TFA/DCM (1: 1,2. 0 ML) and after 30 min the volatiles were evaporated in vacuo. Purification of the crude residue by preparative reversed phase HPLC on YMC Pack Pro C18 (gradient elution; 0-71percent ACETONITRILE/WATER as eluent, 0. 1percent TFA modifier) gave 114 as the trifluoroacetate salt.

Reference： [1]Patent: WO2005/9950,2005,A2 .Location in patent: Page/Page column 81

9
[ 480450-83-7 ]
[ 255735-88-7 ]
[ 721927-29-3 ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In DMF (N,N-dimethyl-formamide); at 20 - 40℃; for 96h;	After 10% palladium carbon (100 mg) was added to a methanol (30 ml) solution of the compound (1.00 g) obtained in Referential Example 339, the resulting mixture was stirred at room temperature for 14 hours under a hydrogen atmosphere. The catalyst was filtered off and the filtrate was concentrated under reduced pressure. The residue was dissolved in N,N-dimethylformamide (20 ml). The compound (1.12 g) obtained in Referential Example 9, 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (1.15 g) and 1-hydroxybenzotriazole (0.676 g) were added. After stirring overnight at room temperature, stirring was conducted further at 40C for 4 days. The reaction mixture was concentrated under reduced pressure. Chloroform was added to the residue. The resulting mixture was washed successively with a saturated aqueous solution of sodium bicarbonate and saturated saline. The organic layer was dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue purified by chromatography (methylene chloride:methanol = 98:2 ? 95:5) on a silica gel column, whereby the title compound (1.01 g) was obtained.1H-NMR(CDCl3) delta: 1.20(3H,d,J=6.6Hz), 1.44(9H,s), 3.29-3.41(1H,m), 3.42-3.51(1H,m), 3.91(1H,br s), 4.55(1H,br s), 7.71(1H,dd,J=9.0,2.4Hz), 7.99(1H,br s), 8.20(1H,d,J=9.0Hz), 8.31(1H,d,J=2.4Hz), 9.73(1H,s). MS(ESI)m/z: 357(M+H)+.

Reference： [1]Patent: EP1577302,2005,A1 .Location in patent: Page/Page column 197

10
[ 149602-64-2 ]
[ 255735-88-7 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;palladium 10% on activated carbon; In methanol; at 20℃; for 14h;	After 10percent palladium carbon (100 mg) was added to a methanol (30 ml) solution of the compound (1.00 g) obtained in Referential Example 339, the resulting mixture was stirred at room temperature for 14 hours under a hydrogen atmosphere. The catalyst was filtered off and the filtrate was concentrated under reduced pressure. The residue was dissolved in N,N-dimethylformamide (20 ml). The compound (1.12 g) obtained in Referential Example 9, 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (1.15 g) and 1-hydroxybenzotriazole (0.676 g) were added. After stirring overnight at room temperature, stirring was conducted further at 40°C for 4 days. The reaction mixture was concentrated under reduced pressure. Chloroform was added to the residue. The resulting mixture was washed successively with a saturated aqueous solution of sodium bicarbonate and saturated saline. The organic layer was dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue purified by chromatography (methylene chloride:methanol = 98:2 --> 95:5) on a silica gel column, whereby the title compound (1.01 g) was obtained.1H-NMR(CDCl3) delta: 1.20(3H,d,J=6.6Hz), 1.44(9H,s), 3.29-3.41(1H,m), 3.42-3.51(1H,m), 3.91(1H,br s), 4.55(1H,br s), 7.71(1H,dd,J=9.0,2.4Hz), 7.99(1H,br s), 8.20(1H,d,J=9.0Hz), 8.31(1H,d,J=2.4Hz), 9.73(1H,s). MS(ESI)m/z: 357(M+H)+.

Reference： [1]Patent: EP1577302,2005,A1 .Location in patent: Page/Page column 197

11
[ 110-89-4 ]
[ 255735-88-7 ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; methanol;	(d) [(2R)-2-aminopropyl]carbamic acid, 1,1-dimethylethyl ester To a solution of the product from example 9, step (c) (3.8 g) in THF (100 ml) was added piperidine (5 ml) and the mixture allowed to stand for 1 hour at room temp. The mixture was evaporated to dryness and the residue purified (SiO2, 5percent methanol:dichloromethane as eluant) to give the subtitle compound as a colourless oil (1.7 g). NMR deltaH (CDCl3) 4.95 (1H, s), 3.13 (1H, m), 2.99 (1H, m), 2.87 (1H, m), 1.38 (9H, s), 1.08 (3H, d).

Reference： [1]Patent: US2003/55250,2003,A1

Yield	Reaction Conditions	Operation in experiment
		Preparation 12 To a solution of dl-1,2-diaminopropane (1.48 g, 20.0 mmol) and sodium carbonate (2.73 g, 22.0 mmol) in dioxane (100.0 mL) and water (100.0 mL) was added di-tert-dicarbonate (4.80 g, 22.0 mmol) at room temperature. The resulted mixture was stirred for 14 hr. Dioxane was removed in vacuo. The precipitate was filtered off and the filtrate was concentrated in vacuo to dryness. The residue was triturated with EtOAc and then filtered. The filtrate was concentrated in vacuo to dryness to give a mixture of dl-1-amino-2-(1,1-dimethylethoxy)carbonylamino-propane and dl-2-amino-1-(1,1-dimethylethoxy)carbonylamino-propane which were not separable by normal chromatography method. The mixture was used for the reaction in Example 8.

13
[ 104-88-1 ]
[ 255735-88-7 ]
C₁₅H₂₃ClN₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
42%		Example 1OA; tert-butyl {3-[(4-chlorobenzyl)amino]propyl}carbamate EPO <DP n="29"/>10 g (71.1 mmol) 4-chlorobenzaldehyde and 13.6 g (78.3 mmol) tert-butyl (2-aminopropyl)- carbamate are dissolved in 200 ml methanol and stirred for 2 h at room temperature. The solution is cooled to O0C and 13.5 g (355.7 mmol) sodium borohydride are carefully added. Water is added until a clear solution is formed and the mixture is stirred at room temperature overnight. The mixture is concentrated under vacuum, the residue is diluted with dichloromethane and the organic phase is washed with brine, dried over magnesium sulfate and concentrated under vacuum. The crude product is re-crystallized from petroleum ether to yield 8.9 g (42percent of th.) of the title compound as a solid.HPLC (method 6): R, = 4.03 min; MS (ESIpos): m/z = 299 (M+H)+1H-NMR (300 MHz, DMSOd6): delta = 7.35 (m, 4H), 6.70 (m, IH), 3.60 (s, 2H), 2.95 (m, 2H), 2.40 (m, 2H), 2.10 (bs, IH), 1.50 (m, 2H), 1.40 (s, 9H).

Reference： [1]Patent: WO2007/17093,2007,A1 .Location in patent: Page/Page column 27-28

14
[ 24424-99-5 ]
[ 78-90-0 ]
[ 255735-88-7 ]

Reference： [1]Tetrahedron Letters,2008,vol. 49,p. 3527 - 3529
[2]Synthesis,2008,p. 3126 - 3130

16
[ 69-72-7 ]
[ 255735-88-7 ]
[ 1204318-26-2 ]

Yield	Reaction Conditions	Operation in experiment
40%	With 1H-imidazole; dicyclohexyl-carbodiimide; In ethyl acetate; at 0 - 20℃;	To a solution of tert-butyl 2-aminopropylcarbamate (3.6 g, 20.6 mmol), 2-hydroxybenzoic acid (2.79 g, 20.6 mmol) and imidazole (1.41 g, 20.6 mmol) in EtOAc (100 mL) at 0° C. was slowly added a solution of DCC (4.26 g, 20.6 mmol) in EtOAc (50 mL). The reaction mixture was stirred (RT, 16 h), filtered and concentrated under reduced pressure. The crude product was purified by silica chromatography, EtOAc/Petroleum ether (0-20percent) to afford tert-butyl 2-(2-hydroxybenzamido)propylcarbamate (2.4 g, 40percent) as a white solid.

Reference： [1]Patent: US2010/41748,2010,A1 .Location in patent: Page/Page column 122

17
[ 6217-54-5 ]
[ 255735-88-7 ]
[ 1204318-28-4 ]

Yield	Reaction Conditions	Operation in experiment
70%	With triethylamine; HATU; In acetonitrile; at 0 - 20℃;	Example 21; Preparation of N-(2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenamidopropyl)-2-hydroxybenzamide (14); To a solution of tert-butyl 2-aminopropylcarbamate (1.06 g, 6.09 mmol, prepared as previously described), DHA (2.0 g, 6.09 mmol) and Et3N (1.7 mL, 12.8 mmol) in CH3CN (40 mL) at 0° C. was added HATU (2.31 g, 6.09 mmol). The mixture was stirred (RT, 16 h) and concentrated under reduced pressure. The residue was diluted with brine (100 mL) and extracted with EA (2.x.100 mL). The combined organic layers were washed with saturated NaHCO3 (100 mL) and brine (100 mL), dried over MgSO4, filtered and concentrated under reduced pressure. The crude product was purified by chromatography on silica gel, eluting with EA-PE (0-25percent) to afford tert-butyl 2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenamidopropylcarbamate (2.1 g, 70percent) as a light yellow oil. Mass calculated for C30H48N2O3=484.71; found: [M+H]+=485.6.

Reference： [1]Patent: US2010/41748,2010,A1 .Location in patent: Page/Page column 123

18
1-(N-tert-butoxycarbonylamino)-2-azidopropane [ No CAS ]
[ 255735-88-7 ]

Yield	Reaction Conditions	Operation in experiment
83.7%	With hydrogen;palladium over charcoal; In methanol; at 20℃; under 760.051 Torr; for 16h;	A mixture of afford tert-butyl 2-azidopropylcarbamate (7.0 g, 3.6 mmol) and Pd/C (0.7 g) in MeOH (250 mL) was stirred under a H2 (1 atm) atmosphere (RT, 16 h). The mixture was filtered and concentrated under reduced pressure. The crude product was purified by chromatography on silica gel, eluting with saturated NH3 in MeOH-DCM (0-10percent) to afford tert-butyl 2-aminopropylcarbamate (5.1 g, 83.7percent) as a light yellow oil. 1HNMR (CDCl3): delta4.9 (bs, 1H, NH), 3.15 (m, 1H, CH), 3.0 (m, 1H, CH2), 2.8 (m, 1H, CH2), 1.7 (bs, 2H, NH2), 1.5 (s, 9H, CH3), 1.0 (d, 3H, CH3).

Reference： [1]Patent: US2010/41748,2010,A1 .Location in patent: Page/Page column 122

19
[ 33252-28-7 ]
[ 255735-88-7 ]
[ 1059191-62-6 ]

Yield	Reaction Conditions	Operation in experiment
55%	With potassium hydrogencarbonate; In N,N-dimethyl-formamide; at 90℃; for 12h;Inert atmosphere;	Example 38A; tert-Butyl {2-[(5-cyanopyridin-2-yl)amino]propyl}carbamate 2-Chloro-5-cyanopyridine (477 mg, 3.4 mmol), tert-butyl (2-aminopropyl)carbamate (300 mg, 1.7 mmol) and potassium bicarbonate (345 mg, 3.4 mmol) are dissolved in DMF (10 ml) and stirred at 90° C. under argon for 12 h. The reaction mixture is diluted with water (100 ml) and extracted with ethyl acetate (3.x.75 ml). The combined organic phases are washed with saturated aqueous sodium chloride solution, dried over magnesium sulphate and concentrated. After removal of the solvent, the residue is purified by flash chromatography on silica gel (eluent: cyclohexane/ethyl acetate 10:1). 265 mg (55percent of theory) of the product are obtained as a solid.LCMS (method 4): Rt=3.21 min. (m/z=277 (M+H)+)1H-NMR (400 MHz, DMSO-d6): delta=8.37 (d, 1H), 7.66 (d, 1H), 7.37 (d, 1H), 6.87 (br t, 1H), 6.50 (d, 1H), 4.05 (m, 1H), 3.02 (m, 2H), 1.37 (s, 9H), 1.07 (d, 3H).

Reference： [1]Patent: US2010/113441,2010,A1 .Location in patent: Page/Page column 33

20
[ 1059191-32-0 ]
[ 255735-88-7 ]
[ 1059191-59-1 ]

Yield	Reaction Conditions	Operation in experiment
68%	With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 120℃; for 12h;Inert atmosphere;	Example 36A; tert-Butyl (2-[7-(2,4-dichlorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino}propyl)carbamate 5-Chloro-7-(2,4-dichlorophenyl)imidazo[1,2-c]pyrimidine (Example 6A) (800 mg, 2.7 mmol), tert-butyl (2-aminopropyl)carbamate (700 mg, 4.0 mmol) and N,N-diisopropylethylamine (1.00 g, 8.0 mmol) are dissolved in DMSO (13 ml) and stirred at 120° C. under argon for 12 hours. The reaction mixture is diluted with water (100 ml) and extracted with ethyl acetate (3.x.75 ml). The combined organic phases are washed with saturated aqueous sodium chloride solution, dried over magnesium sulphate and concentrated. Removal of the solvent results in a foam which is taken up in diethyl ether. The product precipitates as solid from the diethyl ether solution and is filtered off with suction and dried. 800 mg (68percent of theory) of the product are obtained as a solid.LCMS (method 3): Rt=2.04 min. (m/z=437 (M+H)+)1H-NMR (400 MHz, DMSO-d6): delta=8.04 (s, 1H), 7.75 (dd, 1H), 7.70 (d, 1H), 7.56 (d, 1H), 7.51 (m, 2H), 7.10 (s, 1H), 6.96 (t, 1H), 4.34 (m, 1H), 3.21 (m, 2H), 1.32 (s, 9H), 1.23 (d, 3H).

Reference： [1]Patent: US2010/113441,2010,A1 .Location in patent: Page/Page column 33

21
[ 619-86-3 ]
[ 255735-88-7 ]
[ 1003577-91-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2010,vol. 18,p. 2785 - 2795

22
[ 142818-01-7 ]
[ 255735-88-7 ]
[ 1003577-93-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2010,vol. 18,p. 2785 - 2795

23
[ 6627-89-0 ]
[ 78-90-0 ]
[ 149632-73-5 ]
[ 255735-88-7 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; for 16h;Reflux;	(+/-)- ,2-diaminopropane (2.30 mL, 27.0 mmol) was dissolved in ethanol (100 mL) and 1 ,1-dimethy.ethyl phenyl carbonate (9.98 mL, 54.0 mmol) added. The mixture was heated to reflux for 16 hours, cooled to room temperature, and concentrated by rotovap. The residue was diluted with water before hydrochloric acid (1 M) was added carefully until the pH was ~3. The aqueous phase was washed 3 times withdichloromethane and then made strongly basic with sodium hydroxide (1 M). The aqueous phase and extracted 3 times with dichloromethane and the combined organic layers dried over sodium sulfate before being concentrated to give the title compound (2.98 g, 63percent) as a mixture (-85:15) of regioisomers. ES-LCMS m/z: 175 (M+1 ).

Reference： [1]Patent: WO2011/41713,2011,A2 .Location in patent: Page/Page column 229

24
[ 2094-74-8 ]
[ 255735-88-7 ]
C₁₉H₃₂N₂O₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 264 - 281

25
[ 18220-83-2 ]
[ 255735-88-7 ]
C₂₀H₃₄N₂O₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 264 - 281

26
[ 255735-88-7 ]
tert-butyl {2-[(1-adamantylmethyl)amino]propyl}carbamate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 264 - 281

27
[ 255735-88-7 ]
tert-butyl (2-[2-(1-adamantyl)ethyl]amino}propyl)carbamate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 264 - 281

28
3-(3,3-diethyl-1-methoy-2-oxo-1-azaspiro[4.5]dec-7-en-8-yl)-1H-pyrrazole-4-carbaldehyde [ No CAS ]
[ 255735-88-7 ]
tert-butyl (-(((3-(3,3-diethyl-1-methoxy-2-oxo-1-azaspiro[4.5]decan-8-yl)-1-1H-pyrazol-4-yl)(methyl)amino)ethyl)(methyl)cabamate) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95.1%	With sodium tris(acetoxy)borohydride; 1,2-dichloro-ethane; at 0 - 20℃; for 2h;	To a stuffed solution of 3 -(3 ,3-diethyl- 1 -methoy-2-oxo- 1 -azaspiro [4.51 dec-7-en-8- yl)- 1 H-pyrrazole-4-carbaldehyde (0.58 g, 1.75 mmol) and tert-butyl(2- methylamino)ethyl)carbamate (0.495 g, 2.62mmol) in EDC (25 ml) was added sodium triacetoxy borohydride (1.11 g, 5.26 mmol) portionwise at 0 °C. The resulting mixture was stirred at rt for 2 h at which time the reaction mixture was diluted with water (30 ml) and extracted with ethyl acetate (2x20 ml) and the combined organic layers were dried over sodium sulphate. The solvent was removed under reduced pressure and the resulting crude was purified by column chromatography to give title compound (95.1percent) LCMS: mlz=504.4 [M+1].

Reference： [1]Patent: WO2016/44626,2016,A1 .Location in patent: Paragraph 00354

29
3-(3,3-diethyl-1-methyl-2-oxo-1-azaspiro[4.5]dec-7-en-8-yl)-1H-(pyrazole-4)-carbaldehyde [ No CAS ]
[ 255735-88-7 ]
tert-butyl (2((3-(3,3-diethyl-1-methyl-2-oxo-1-azaspiro[4.5]dec-7-en-8-yl)-1H-pyrazol-4-yl)(methyl)(methyl)amino)ethyl)(methyl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
64.9%	With sodium tris(acetoxy)borohydride; In ethylene dibromide; at 20 - 60℃; for 1h;	To a stuffed solution of 3-(3,3-diethyl- 1 -methyl-2-oxo- 1 -azaspiro[4.5]dec-7-en-8- yl)-1H-pyrazole4)carbaldehyde(0. 1 g, 0.332 mmol) and tertbutyl(2methylamino)ethyl)carbamate (0.093 g, 0.497 mmol) in EDC (4 ml) at rt, were added sodium triacetoxy borohydride (0.210 g,0.995 mmol) in portion wise, stirred reaction 1 h at 60 °C. The reaction was diluted by water and extracted with DCM (2x15 ml), washed with sodium bicarbonate solution, the combined organic layers were dried over anhydrous sodium sulphate. The solvent was removed under reduced pressure and the resulting crude was purified by column chromatography using mobile phase 5percent methanol in dichloromethane to give title compound (64.9percent). LCMS: mlz=487.35 [M+1].

Reference： [1]Patent: WO2016/44626,2016,A1 .Location in patent: Paragraph 00371

30
3-(4-((2,2,2-trifluoroethoxy)methyl)cyclohex-1-en-1-yl)-1H-pyrazole-4-carbaldehyde [ No CAS ]
[ 255735-88-7 ]
tert-butyl methyl(2-(methyl((1-(tetrahydro-2H-pyran-2-yl)-3-(4-((2,2,2-trifluoroethoxy)methyl)cyclohex-1-en-1-yl)-1H-pyrazol-4-yl)methyl)amino)ethyl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85.46%	With sodium tris(acetoxy)borohydride; In ethylene dibromide; at 50 - 55℃; for 2h;	To a 3-neck 10 ml RBF, 3- (4- ((2,2,2-trifluoroethoxy)methyl)cyclohex- 1-en-i -yl)1H-pyrazole-4-carbaldehyde (0.160 g, 0.55 mmol) and tert-butyl methyl(2-(methylamino)ethyl)carbamate (0.157 g, 0.83 mmol) was dissolved in ethylene dichloride (4 ml) at 5 °C temperature. Sodium triacetoxy borohydride (0.353 g, 1.66 mmol) was added portionwise. After addition, the ice bath was removed and reaction mixture was stirred at 50- 55 °C for 2 h. Sodium bicarbonate (sat. aq.) was added to reaction mixture and extracted by DCM (3x20 ml), dried over Na2504. The organic layers were concentrated and the crude product was purified by silica gel column chromatography using mobile phase 0-16percent ethyl acetate in hexane to get the title compound as a pale yellow liquid. (85.46percent). LCMS:mlz=46 1.66 [M+1].

Reference： [1]Patent: WO2016/44626,2016,A1 .Location in patent: Paragraph 00383

31
3-[3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1H-pyrazole-4-carbaldehyde [ No CAS ]
[ 255735-88-7 ]
tert-butyl (2-(((3-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1H-pyrazol-4-yl)methyl)amino)ethyl)(methyl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
29.9%	With sodium tris(acetoxy)borohydride; In ethylene dibromide; at 0 - 55℃; for 2h;	To a 3-necked 25m1 RBF, 3-(3,3-dimethyl- 1 -oxaspiro[4.5]dec-7-en-8-yl)- 1H- pyrazole-4-carbaldehyde (0.240 g, 0.92 mmol) and tert-butyl (2- aminoethyl)(methyl)carbamate (0.241 g, 1.38 mmol) was dissolved in EDC (6 ml) at 0 °C. Sodium triacetoxy borohydride (0.586 g, 2.76 mmol) was added portionwise. After addition, the ice bath was removed and the reaction mixture was stuffed at 55 °C for 2 h. The reaction mixture was neutralized by sodium bicarbonate (sat. 20 ml) and extracted by DCM (3x25 ml), dried over Na2504. The solvent was evaporated to obtain crude product which was purified using silica column chromatography using mobile phase 0-2percent MeOH in DCM to afford the title compound as a thick pale yellow oil (29.9percent). LCMS: mlz=419.5 [M+1].

Reference： [1]Patent: WO2016/44626,2016,A1 .Location in patent: Paragraph 00391

32
3-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrazole-4-carbaldehyde [ No CAS ]
[ 255735-88-7 ]
tert-butyl (2-(((3-(1,5-diethyl-8-oxabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrazol-4-yl)methyl)(methyl)amino)ethyl)(methyl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92.9%		To a stuffed solution of 3-( 1 ,5-diethyl-8-oxabicyclo[3 .2.11 oct-2-en-3-yl)- 1H- pyrazole-4-carbaldehyde (0.94 g, 3.61 mmol) in ethylene dichloride (10 ml) was added with tert-butyl (2-(dimethylamino)ethyl) (methyl)carbamate (1.01 g, 5.42 mmol) and stuffed it for 30 mm at room temperature. This was added with sodium triacetoxy borohydride (2.29 g,10.8 mmol) portionwise and stirred it for 1 h. Reaction mixture was basified with sodium bicarbonate until basic and extracted with DCM (3x50 ml). The combined organic layer was dried over anhydrous sodium sulphate and concentrated to obtain yellow sticky liquid product (92.9percent). LCMS: mlz=433.7 [M+1].

Reference： [1]Patent: WO2016/44626,2016,A1 .Location in patent: Paragraph 00403

33
[ 2937-50-0 ]
[ 255735-88-7 ]
C₁₂H₂₂N₂O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1.2 g	In dichloromethane; at 0 - 25℃; for 1h;	10385] Step 1: To a solution of allyl carbonochloridate (1.66 g, 13.77 mmol, 1.46 mL, 3.00 equiv.) in DCM (10.00 mL) was added compound 1 (800.00 mg, 4.59 mmol, 1.00 equiv.) slowly at 0° C. The mixture was stirred at 25° C. for 1 hout The mixture was quenched by addition 10percent citric acid solution, and extracted with DCM (45 mE). The combined organic layers were dried over Na2SO4, and filtered. Concentration under reduced pressure resulted in 1 .2 g of compound 2.

Reference： [1]Patent: US2016/304548,2016,A1 .Location in patent: Paragraph 0384; 0385

34
[ 394-47-8 ]
[ 255735-88-7 ]
(+/-)-tert-butyl (2-((2-cyanophenyl)amino)propyl)carbamate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 10661 - 10675

35
[ 394-47-8 ]
[ 255735-88-7 ]
(+/-)-tert-butyl (2-((2-acetylphenyl)amino)propyl)carbamate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 10661 - 10675

36
[ 15307-86-5 ]
[ 255735-88-7 ]
Boc-propylamide-diclofenac [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 1.5h;Cooling with ice;	In 3 ml of dichloromethane, 338.4 mg (1.94 mmol) of tert-butyl N-(2-aminopropyl)carbamic acid (manufactured by Tokyo Kasei Kogyo) and 694.4 mg (2.34 mmol) of diclofenac were dissolved, and under ice-cooling, 59.0 mg (0.483 mmol) of DMAP and 505.3 mg (2.64 mmol) of WSCI·HCl were added thereto, followed by stirring for 70 minutes and then stirred at room temperature for 90 minutes. Ethyl acetate was added thereto, followed by separation by washing with 5percent aqueous citric acid solution, 5percent aqueous sodium hydrogen carbonate solution and saturated brine consecutively. After dehydration with sodium sulfate, ethyl acetate was evaporated under reduced pressure. The resulting residue was purified by silica gel column chromatography (hexane:ethyl acetate = 2:1) to give 835.5 g (95percent) of the titled compound. The structure was identified by 1H-NMR 1H-NMR (500 MHz,CDCl3) delta (ppm) = 1.45 (9H, s, Boc), 1.60 (2H, quant, - NHCH2CH2CH2NHBoc), 3.14 (2H, q, -NHCH2CH2CH2NHBoc), 3.31 (2H, q, - NHCH2CH2CH2NHBoc), 3.69 (2H, s, Ph-CH2CO), 4.93 (1H, s, NH), 6.50-7.60 (9H, m, Aromatic H, NH)

Reference： [1]Patent: EP3363463,2018,A2 .Location in patent: Paragraph 0180

37
ethyl 4-chloro-1-methyl-6-nitro-2-oxo-1,2-dihydroquinoline-3-carboxylate [ No CAS ]
[ 255735-88-7 ]
ethyl 4-((1-((tert-butoxycarbonyl)amino)propan-2-yl) amino)-1-methyl-6-nitro-2-oxo-1,2-dihydroquinoline-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 100℃; for 18h;	Ethyl 4-chloro-1-methyl-6-nitro-2-oxo-1 ,2-dihydroquinoline-3-carboxylate (Intermediate F2; 325 mg, 1.05 mmol), tert- butyl (2-aminopropyl)carbamate (200 mg, 1.15 mmol) and DIPEA (0.2 ml_, 1.15 mmol) were combined in a microwave vial and dissolved in THF (5.2 ml_). The reaction mixture was then heated to 100 C for 16 h. Excess amine was added in 1 ml_ of THF followed by DIPEA (50 uL) and heating was continued for 2 h. The reaction mixture was cooled to rt, partitioned between EtOAC (25 ml_) and water (25 ml_). The aqueous layer was further extracted with EtOAc (25 ml_) and the organic extracts were combined, washed with brine (50 ml_), dried (MgSCU) and concentrated in vacuo affording ethyl 4-((1-((te/f-butoxycarbonyl)amino)propan-2-yl)amino)-1-methyl-6-nitro-2-oxo- 1.2-dihydroquinoline-3-carboxylate (606 mg, 129%) as a yellow solid that was used without further purification. LCMS (Method T4); RT 2.87 min; m/z 449.2078 [M+H]+. Note: The LCMS showed a mixture of the desired product and amine starting material. This mixture was carried forward assuming 100% conversion.

Reference： [1]Patent: WO2019/197842,2019,A1 .Location in patent: Paragraph 00335

38
[ 255735-88-7 ]
ethyl 4-((1-((tert-butoxycarbonyl)amino)propan-2-yl)amino)-6-((2-chloro-3-cyanopyridin-4-yl)amino)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylate [ No CAS ]

Reference： [1]Patent: WO2019/197842,2019,A1

39
[ 255735-88-7 ]
ethyl 6-amino-4-((1-((tert-butoxycarbonyl)amino)propan-2-yl)amino)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylate [ No CAS ]

Reference： [1]Patent: WO2019/197842,2019,A1

40
[ 851288-57-8 ]
[ 255735-88-7 ]
C₂₁H₃₁N₅O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 6-cyclopropyl-1-(1-methylethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide for 0.0333333h; Inert atmosphere; Stage #2: [(2R)-2-aminopropyl]carbamic acid,1,1-dimethylethyl ester In N,N-dimethyl-formamide at 20℃; Inert atmosphere;

Reference： [1]Hu, Yanmei; Kitamura, Naoya; Musharrafieh, Rami; Wang, Jun [Journal of Medicinal Chemistry, 2021, vol. 64, # 12, p. 8755 - 8774]

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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
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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H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
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
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H360	May damage fertility or the unborn child
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H361d	Suspected of damaging the unborn child
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H370	Causes damage to organs
H371	May cause damage to organs
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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

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[ 255735-88-7 ] Synthesis Path-Upstream 1~7

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