[ CAS No. 1283095-48-6 ] {[proInfo.proName]}

Name: 1283095-48-6|tert-Butyl 4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate|97%
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SKU: A185950
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Quality Control of [ 1283095-48-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1283095-48-6 ]

Product Details of [ 1283095-48-6 ]

CAS No. :	1283095-48-6	MDL No. :	MFCD22372746
Formula :	C₁₆H₂₃NO₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFDITPFMGGLVMB-UHFFFAOYSA-N
M.W :	309.42	Pubchem ID :	52951550
Synonyms :

Calculated chemistry of [ 1283095-48-6 ]

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.69
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.58
TPSA :	67.01 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.14 mg/ml ; 0.000454 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0769 mg/ml ; 0.000249 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0862 mg/ml ; 0.000279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.74

Safety of [ 1283095-48-6 ]

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

Application In Synthesis of [ 1283095-48-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 1283095-48-6 ]
Downstream synthetic route of [ 1283095-48-6 ]

[ 1283095-48-6 ] Synthesis Path-Upstream 1~5

1
[ 24424-99-5 ]
[ 1283095-47-5 ]
[ 1283095-48-6 ]

Yield	Reaction Conditions	Operation in experiment
99%	at 22℃;	PREPARATION 2tert-Butyl spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate; Spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (60 g, 286.6 mmol) in 2-methyltetrahydrofuran (600 mL) is stirred at 22° C. for 10 min. Then, tert-butoxycarbonyl tert-butyl carbonate (65.6 g, 301 mmol) in 2-methyltetrahydrofuran (300 mL) is added dropwise. After 12 hr., an aqueous solution of sodium chloride (250 mL) is added and the organic layer is separated. The aqueous layer is washed twice with 2-methyltetrahydrofuran (2.x.50 mL) and the organic layers are combined and washed with brine, dried over sodium sulfate, filtered, and concentrated under reduced pressure to give the title compound in 99percent yield. MS (m/z): 310 (M+1).
99%	for 12 h;	Spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (60 g, 286.6 mmol) in 2- methyltetrahydrofuran (600 mL) is stirred at 22°C for 10 min. Then, tert- butoxycarbonyl tert-butyl carbonate (65.6 g, 301 mmol) in 2-methyltetrahydrofuran (300 mL) is added dropwise. After 12 hours, aqueous solution of sodium chloride (250 mL) is added and the organic layer separated. Then aqueous layer is washed twice with 2-methyltetrahydrofuran (2 x 50 mL) and the organic layers are combined and washed with brine, dried over sodium sulfate, filtered, and concentrated under reduced pressure to give the title compound in 99percent yield. MS (m/z): 310 (M+l).

Reference： [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 8, p. 2687 - 2700
[2] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1568 - 1575
[3] Patent: US2011/118251, 2011, A1, . Location in patent: Page/Page column 6
[4] Patent: WO2011/60217, 2011, A1, . Location in patent: Page/Page column 12-13

2
[ 13781-67-4 ]
[ 1283095-48-6 ]

Reference： [1] Patent: US2011/118251, 2011, A1,
[2] Journal of Medicinal Chemistry, 2011, vol. 54, # 8, p. 2687 - 2700
[3] Patent: WO2011/60217, 2011, A1,
[4] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1568 - 1575
[5] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1568 - 1575

3
[ 1307248-40-3 ]
[ 1283095-48-6 ]

Reference： [1] Patent: US2011/118251, 2011, A1,
[2] Patent: WO2011/60217, 2011, A1,

4
[ 6964-21-2 ]
[ 1283095-48-6 ]

Reference： [1] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1568 - 1575
[2] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1568 - 1575

5
[ 41979-39-9 ]
[ 1283095-48-6 ]

Reference： [1] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1568 - 1575

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Yield	Reaction Conditions	Operation in experiment
50%		1. tert-Butyl 2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate; 2,2,6,6-Tetramethylpiperidine (18.7 mL, 110.5 mmol) is added over tetrahydrofuran (200 mL), and solution is cooled under nitrogen at -78 C. 2.5 M solution of butyl lithium in hexane (37.2 mL, 93 mmol) is added and mixture is stirred for 30 min at -78 C. Over the fresh lithium 2,2,6,6-tetramethylpiperidine solution is added a solution of <strong>[1283095-48-6]tert-butyl spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate</strong> (20 g, 58.2 mmol) in tetrahydrofuran (90 mL) keeping temperature below -70 C. After 20 min. a solution of N-fluorobenzenesulfonimide (30.26 g, 93.07 mmol) in tetrahydrofuran (200 mL) previously cooled under nitrogen at -20 C. is added via cannula. After 1 hr. stirring, water (20 mL) and aqueous solution of ammonium chloride (50 mL) are added. Then, organic layer is separated and the aqueous is washed twice with methyl t-butyl ether (2×25 mL). Organics are combined and solvent is evaporated under reduced pressure. Crude material is purified by normal phase HPLC using hexane/methyl t-butyl ether as solvents to give tert-butyl 2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate in 50% yield. MS (m/z): 328 (M+1).
50%		2,2,6,6-Tetramethylpiperidine (18.7 mL, 1 10.5 mmol) is added overtetrahydrofuran (200 mL), and solution is cooled under nitrogen at -78C. 2.5 M solution of butyl lithium in hexane (37.2 mL, 93 mmol) is added and mixture is stirred for 30 min at -78C. Over the fresh lithium 2,2,6,6-tetramethylpiperidine solution is added a solution of tert-butyl spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-l'- carboxylate (20 g, 58.2 mmol) in tetrahydrofuran (90 mL) keeping temperature below -70C. After 20 min a solution of N-fluorobenzenesulfonimide (30.26 g, 93.07 mmol) in tetrahydrofuran (200 mL) previously cooled under nitrogen at -20C is added via cannula. After 1 hr. stirring, water (20 mL) and aqueous solution of ammonium chloride (50 mL) are added. Then, organic layer is separated and the aqueous is washed twice with methyl t-butyl ether (2 x 25 mL). Organics are combined and solvent is evaporated under reduced pressure. Crude material is purified by normal phase HPLC using hexane/ methyl t-butyl ether as solvents to give tert-butyl 2- fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-r-carboxylate in 50% yield. MS (m/z): 328 (M+l).

Yield	Reaction Conditions	Operation in experiment
97.27%		Preparation 8 1-(tert-Butoxycarbonyl)-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxylic acid Dissolve <strong>[1283095-48-6]tert-butyl-4',5'-dihydro-1H-spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate</strong> (prepared as described in J. Med. Chem., 2011, 54, (8), pp 2687-2700 and WO2011060035) (10 g, 32.32 mmol) in THF (100 mL) and cool to -78 C. To this add butyllithium (22.22 mL, 35.55 mmol) dropwise over 15 minutes and stir the mixture an additional 15 minutes after addition is complete. Bubble in CO2 via cannula and allow the mixture to warm to room temperature with continuous addition of CO2. After 2 hours, cool the mixture to 0 C., and add water followed by Et2O. Basify the aqueous layer with 1 N NaOH and wash the organic layer with 1 N NaOH (3). Combine the base washes and acidify to pH 2 with 5 N HCl. Wash the aqueous layer with EtOAc (3), combine the organic extracts, and wash with brine. Dry over sodium sulfate, filter, and concentrate under reduced pressure to give the title compound (11.11 g, 97.27%) as a white solid. Mass spectrum (m/z): 352.2 (M-H).
97.27%		Dissolve tert-butyl-4',5'-dihydro-1H-spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1- carboxylate (prepared as described in J. Med. Chem., 2011, 54, (8), pp 2687-2700 and WO2011060035) (10 g, 32.32 mmol) in THF (100 mL) and cool to -78 C. To this add butyllithium (22.22 mL, 35.55 mmol) dropwise over 15 minutes and stir the mixture an additional 15 minutes after addition is complete. Bubble in CO2 via cannula and allow the mixture to warm to room temperature with continuous addition of CO2. After 2 hours, cool the mixture to 0 C, and add water followed by Et2O. Adjust the pH of the aqueous layer with 1 N NaOH to basic pH and wash the organic layer with 1 N NaOH (3 ). Combine the base washes and acidify to pH 2 with 5 N HCl. Extract the aqueous layer with EtOAc (3), combine the organic extracts, and wash with brine. Dry over sodium sulfate, filter, and concentrate under reduced pressure to give the title compound (11.11 g, 97.27%) as a white solid. Mass spectrum (m/z): 352.2 (M-H).

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
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
H271	May cause fire or explosion; strong oxidizer
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
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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

Yield	Reaction Conditions	Operation in experiment
99%	In 2-methyltetrahydrofuran; at 22℃;	PREPARATION 2tert-Butyl spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate; Spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (60 g, 286.6 mmol) in 2-methyltetrahydrofuran (600 mL) is stirred at 22 C. for 10 min. Then, tert-butoxycarbonyl tert-butyl carbonate (65.6 g, 301 mmol) in 2-methyltetrahydrofuran (300 mL) is added dropwise. After 12 hr., an aqueous solution of sodium chloride (250 mL) is added and the organic layer is separated. The aqueous layer is washed twice with 2-methyltetrahydrofuran (2×50 mL) and the organic layers are combined and washed with brine, dried over sodium sulfate, filtered, and concentrated under reduced pressure to give the title compound in 99% yield. MS (m/z): 310 (M+1).
99%	In 2-methyltetrahydrofuran; for 12h;	Spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (60 g, 286.6 mmol) in 2- methyltetrahydrofuran (600 mL) is stirred at 22C for 10 min. Then, tert- butoxycarbonyl tert-butyl carbonate (65.6 g, 301 mmol) in 2-methyltetrahydrofuran (300 mL) is added dropwise. After 12 hours, aqueous solution of sodium chloride (250 mL) is added and the organic layer separated. Then aqueous layer is washed twice with 2-methyltetrahydrofuran (2 x 50 mL) and the organic layers are combined and washed with brine, dried over sodium sulfate, filtered, and concentrated under reduced pressure to give the title compound in 99% yield. MS (m/z): 310 (M+l).

[ CAS No. 1283095-48-6 ] {[proInfo.proName]}

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