[ CAS No. 690261-64-4 ]

Name: 690261-64-4|2-(Piperidin-4-yl)pyrimidine hydrochloride|95%
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Quality Control of [ 690261-64-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 690261-64-4 ]

SDS Specification

Alternatived Products of [ 690261-64-4 ]

Product Details of [ 690261-64-4 ]

CAS No. :	690261-64-4	MDL No. :	MFCD21604113
Formula :	C₉H₁₄ClN₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHKXHOSBSOOQIF-UHFFFAOYSA-N
M.W :	199.68	Pubchem ID :	56965759
Synonyms :

Calculated chemistry of [ 690261-64-4 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.79
TPSA :	37.81 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.67 mg/ml ; 0.00835 mol/l
Class :	Soluble
Log S (Ali) :	-1.54
Solubility :	5.78 mg/ml ; 0.0289 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.281 mg/ml ; 0.00141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Safety of [ 690261-64-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 690261-64-4 ]

* 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 [ 690261-64-4 ]
Downstream synthetic route of [ 690261-64-4 ]

[ 690261-64-4 ] Synthesis Path-Upstream 1~1

1
[ 182416-05-3 ]
[ 690261-64-4 ]

Yield	Reaction Conditions	Operation in experiment
100%	With hydrogenchloride In 1,4-dioxane at 20℃; for 2.25 h;	The N-t-butoxycarbonylpiperidine prepared in Step A (4.64 g, 17.6 mmol) was dissolved in 4 N HC1 in dioxane (50 ML) and stirred at rt for 2.25 h. The reaction mixture was concentrated to afford 4.16 g of piperidine hydrochloride (100percent) which required no further purification. 1H NMR (500 MHz, CD30D) : 8 8.95 (d, J = 5. 5 Hz, 2H), 7.60 (t, J = 5. 0 Hz, 1H), 3.53 (dt, J = 13, 3.5 Hz, 2H), 3.35 (tt, J = 4.0, 11.0 Hz, 1H), 3.20 (br t, J = 13.8 Hz, 2H), 2.30 (br d, J = 14.0 Hz, 2H), 2.11-2. 20 (m, 2H); ESI-MS calc. for C9H13N3 : 163; Found: 164 (M+H).
100%	With hydrogenchloride In 1,4-dioxane at 20℃; for 2.25 h;	The N-T-BUTOXYCARBONYLPIPERIDINE prepared in Step A (4.64 g, 17.6 mmol) was dissolved in 4 N HCI in dioxane (50 mL) and stirred at room temperature for 2.25 h. The reaction mixture was concentrated to afford 4.16 g of piperidine hydrochloride (100percent) which required no further PURIFICATION. H NMR (500 MHz, CD30D) : 8 8.95 (d, J = 5.5 Hz, 2H), 7.60 (t, J = 5.0 Hz, 1H), 3.53 (dt, J = 13,3. 5 Hz, 2H), 3.35 (tt, J = 4.0, 11.0 Hz, 1H), 3.20 (br t, J = 13.8 Hz, 2H), 2.30 (br d, J = 14.0 Hz, 2H), 2.11-2. 20 (m, 2H); ESI-MS calc. for C9H13N3 : 163; Found: 164 (M+H).
100%	With hydrogenchloride In 1,4-dioxane at 20℃; for 2.25 h;	Step B; The N-t-butoxycarbonylpiperidine prepared in Step A (4.64 g, 17.6 mmol) was dissolved in 4 N HCl in dioxane (50 mL) and stirred at room temperature for 2.25 h. The reaction mixture was concentrated to afford 4.16 g of piperidine hydrochloride (100percent) which required no further purification. ¹H NMR (500 MHz, CD₃OD): δ 8.95 (d, J=5.5 Hz, 2H), 7.60 (t, J=5.0 Hz, 1H), 3.53 (dt, J=13, 3.5 Hz, 2H), 3.35 (tt, J=4.0, 11.0 Hz, 1H), 3.20 (br t, J=13.8 Hz, 2H), 2.30 (br d, J=14.0 Hz, 2H), 2.11-2.20 (m, 2H); ESI-MS calc. for C9H13N3: 163; Found: 164 (M+H).

Reference： [1] Patent: WO2004/41777, 2004, A2, . Location in patent: Page 48
[2] Patent: WO2004/94371, 2004, A2, . Location in patent: Page 72
[3] Patent: US2008/81803, 2008, A1, . Location in patent: Page/Page column 31

[ 690261-64-4 ] Synthesis Path-Downstream 1~7

1
[ 182416-05-3 ]
[ 690261-64-4 ]

Yield	Reaction Conditions	Operation in experiment
100%	With hydrogenchloride; In 1,4-dioxane; at 20℃; for 2.25h;	The N-t-butoxycarbonylpiperidine prepared in Step A (4.64 g, 17.6 mmol) was dissolved in 4 N HC1 in dioxane (50 ML) and stirred at rt for 2.25 h. The reaction mixture was concentrated to afford 4.16 g of piperidine hydrochloride (100%) which required no further purification. 1H NMR (500 MHz, CD30D) : 8 8.95 (d, J = 5. 5 Hz, 2H), 7.60 (t, J = 5. 0 Hz, 1H), 3.53 (dt, J = 13, 3.5 Hz, 2H), 3.35 (tt, J = 4.0, 11.0 Hz, 1H), 3.20 (br t, J = 13.8 Hz, 2H), 2.30 (br d, J = 14.0 Hz, 2H), 2.11-2. 20 (m, 2H); ESI-MS calc. for C9H13N3 : 163; Found: 164 (M+H).
100%	With hydrogenchloride; In 1,4-dioxane; at 20℃; for 2.25h;	The N-T-BUTOXYCARBONYLPIPERIDINE prepared in Step A (4.64 g, 17.6 mmol) was dissolved in 4 N HCI in dioxane (50 mL) and stirred at room temperature for 2.25 h. The reaction mixture was concentrated to afford 4.16 g of piperidine hydrochloride (100%) which required no further PURIFICATION. H NMR (500 MHz, CD30D) : 8 8.95 (d, J = 5.5 Hz, 2H), 7.60 (t, J = 5.0 Hz, 1H), 3.53 (dt, J = 13,3. 5 Hz, 2H), 3.35 (tt, J = 4.0, 11.0 Hz, 1H), 3.20 (br t, J = 13.8 Hz, 2H), 2.30 (br d, J = 14.0 Hz, 2H), 2.11-2. 20 (m, 2H); ESI-MS calc. for C9H13N3 : 163; Found: 164 (M+H).
100%	With hydrogenchloride; In 1,4-dioxane; at 20℃; for 2.25h;	Step B; The N-t-butoxycarbonylpiperidine prepared in Step A (4.64 g, 17.6 mmol) was dissolved in 4 N HCl in dioxane (50 mL) and stirred at room temperature for 2.25 h. The reaction mixture was concentrated to afford 4.16 g of piperidine hydrochloride (100%) which required no further purification. 1H NMR (500 MHz, CD3OD): delta 8.95 (d, J=5.5 Hz, 2H), 7.60 (t, J=5.0 Hz, 1H), 3.53 (dt, J=13, 3.5 Hz, 2H), 3.35 (tt, J=4.0, 11.0 Hz, 1H), 3.20 (br t, J=13.8 Hz, 2H), 2.30 (br d, J=14.0 Hz, 2H), 2.11-2.20 (m, 2H); ESI-MS calc. for C9H13N3: 163; Found: 164 (M+H).

100%

With hydrogenchloride; In 1,4-dioxane; at 0 - 20℃;

To a solution of Intermediate 29 (337 mg, 1.28 mmol) in 1 ,4-dioxane (3.2 mL), at 0 C a solution of HCI 4M in 1 ,4-dioxane (ALFA-AESAR, 3.2 mL, 12.8 mmol) was added and the mixture was stirred at rt overnight. Monitoring by UPLC and TLC showed the reaction was completed. The solvent was removed under vacuum to afford title compound (295 mg, quantitative), which was used in the next step without further purification. 1H NMR (400 MHz, DMSO-de) delta ppm: 9.12 (br s, 5H), 8.88 (br s, 4H), 8.79 (d, J = 5.0 Hz, 7H), 7.40 (t, J = 4.9 Hz, 4H), 3.38-3.28 (m, 2H), 3.21-3.1 1 (m, 1 H), 3.09-2.97 (m, 2H), 2.17-2.08 (m, 2H), 2.05-1 .92 (m, 2H). [ES+ MS] m/z 164 (MH+).

Reference： [1]Patent: WO2004/41777,2004,A2 .Location in patent: Page 48
[2]Patent: WO2004/94371,2004,A2 .Location in patent: Page 72
[3]Patent: US2008/81803,2008,A1 .Location in patent: Page/Page column 31
[4]Patent: WO2019/34701,2019,A1 .Location in patent: Page/Page column 37

2
[ 690261-64-4 ]
[ 400770-73-2 ]
C₂₇H₃₂F₆N₄O [ No CAS ]
C₂₇H₃₂F₆N₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tris(acetoxy)borohydride; triethylamine; In dichloromethane; at 20℃; for 48h;	Ketone Intermediate 1 (100 mg, 0.253 mmol) was combined with 4- (5-pyrimidyl)-piperidine hydrochloride (prepared as described for Intermediate 5,90 mg, 0.38 mmol), triethylamine (105 P, L, 0.759 mmol), sodium triacetoxyborohydride (212 mg, 1.00 mmol) and 4 A molecular sieves (powder, 100 mg) in DCM (10 mL). The reaction mixture was stirred at rt for 2 days, then was filtered through a celite plug. The filtrate was concentrated and purified by preparative TLC (silica, 5% of 1: 9 NHMOH/METHANOL in DCM, then a second plate with 10% methanol/DCM) to afford two bands corresponding to the cis (top spot) and trans isomers (bottom spot). Both the cis and trans isomers were converted to HC1 salts by dissolving the free bases in-1 mL of DCM, adding excess 1 N HCL in ether, and concentrating. Top spot-ESI-MS calculated for C27H32F6N40: 542; Found: 543 (M+H). Bottom spot-ESI-MS calculated for C27H32F6N40: 542; Found: 543 (M+H). Single cis-enantiomers were obtained via chiral HPLC, using Diacel's Chiralcel AD semipreparative column, eluting with 10% ethanol/hexane (using the free base). The observed retention times of the respective diastereoisomers were 25 and 38 minutes, respectively.

Reference： [1]Patent: WO2004/41777,2004,A2 .Location in patent: Page 66-67

3
[ 690261-64-4 ]
[ 625099-22-1 ]
C₂₈H₃₅F₃N₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		The hydrochloride salt of the PYRIMIDYL PIPERIDINE (Intermediate 8) (67 mg, 0.34 mmol) was combined with Intermediate 4 (100 mg, 0.28 MMOL), triethylamine (46 P. L, 0.35 MMOL), and 4 A powdered molecular sieves (100 mg) in DCM. After 15 minutes at room temperature, sodium triacetoxyborohydride (240 mg, 1.13 mmol) was added and the resulting mixture was stirred for 3 days before being filtered through celite, diluted with DCM and washed with saturated sodium bicarbonate and brine. The organic layer was dried over MGS04, filtered and concentrated under reduced pressure to give a crude oil that was purified by preparative TLC (silica gel, 0.3 % NH40H/2. 7 % MeOH/97 % DCM) to give 110 mg of a colorless oil. Resolution of the individual diastereomers was accomplished by HPLC using a ChiralPak AD column eluting with 30 % isopropanol/hexanes to give 2 single diastereomers and a single mixture of the 2 other diastereomers. First peak 10 mg: ESI-MS calc. for C28H35F3N40: 500.28 ; found 504 (M+H). Second peak 11 mg: ESI-MS calc. for C28H35F3N40: 500.28 ; found 504 (M+H). Third peak 7.0 mg ESI-MS calc. for C28H35F3N40: 500.28 ; found 504 (M+H).
		EXAMPLE 82; The <strong>[690261-64-4]hydrochloride salt of the pyrimidyl piperidine</strong> (Intermediate 8) (67 mg, 0.34 mmol) was combined with Intermediate 4 (100 mg, 0.28 mmol), triethylamine (46 muL, 0.35 mmol), and 4 powdered molecular sieves (100 mg) in DCM. After 15 minutes at room temperature, sodium triacetoxyborohydride (240 mg, 1.13 mmol) was added and the resulting mixture was stirred for 3 days before being filtered through celite, diluted with DCM and washed with saturated sodium bicarbonate and brine. The organic layer was dried over MgSO4, filtered and concentrated under reduced pressure to give a crude oil that was purified by preparative TLC (silica gel, 0.3% NH4OH/2.7% MeOH/97% DCM) to give 110 mg of a colorless oil. Resolution of the individual diastereomers was accomplished by HPLC using a ChiralPak AD column eluting with 30% isopropanol/hexanes to give 2 single diastereomers and a single mixture of the 2 other diastereomers.First peak 10 mg: ESI-MS calc. for C28H35F3N4O: 500.28; found 504 (M+H).Second peak 11 mg: ESI-MS calc. for C28H35F3N4O: 500.28; found 504 (M+H).Third peak 7.0 mg ESI-MS calc. for C28H35F3N4O: 500.28; found 504 (M+H).

Reference： [1]Patent: WO2004/94371,2004,A2 .Location in patent: Page 132
[2]Patent: US2008/81803,2008,A1 .Location in patent: Page/Page column 66

4
[ 690261-64-4 ]
[ 625099-20-9 ]
C₂₇H₃₄F₃N₅O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		The <strong>[690261-64-4]hydrochloride salt of the pyrimidyl piperidine</strong> (Intermediate 8,133 mg, 0.564 mmol) was combined with Intermediate 5 (100 mg, 0.282 MMOL), DIEA (240, 6L, 1.40 mmol), and 4 A powdered molecular sieves (200 mg) in DCM. After 15 minutes at room temperature, sodium triacetoxyborohydride (300 mg, 1.41 mmol) was added and the resulting mixture was stirred for 3 days before being filtered through celite, diluted with DCM and washed with saturated sodium bicarbonate and brine. The organic layer was dried over NA2SO4, filtered and concentrated under reduced pressure to give a crude oil that was purified by preparative TLC (silica gel, 0.5 % NH40H/4.5 % MeOH/95 % DCM) to give 126 mg of a colorless oil. Resolution of the cis/trans isomers was accomplished by HPLC using a CHIRALPAK OD column eluting with 20 % ethyl alcohol/hexanes to give 57 mg of the trans isomer and 45mg of the cis isomer. First peak 57 mg: ESI-MS calc. for C27H34F3N50 : 501.27 ; found 502 (M+H). Second peak 45 mg: ESI-MS calc. for C27H34F3N50 : 501.27 ; found 502 (M+H).

Reference： [1]Patent: WO2004/94371,2004,A2 .Location in patent: Page 148

5
[ 375853-82-0 ]
[ 690261-64-4 ]

Reference： [1]Patent: WO2019/34701,2019,A1

6
[ 182416-03-1 ]
[ 690261-64-4 ]

Reference： [1]Patent: WO2019/34701,2019,A1

7
[ 690261-64-4 ]
[ 406-93-9 ]
4,4,4-trifluoro-1-[4-(pyrimidin-2-yl)piperidin-1-yl]butan-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
33%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 20℃;	A solution of EDC.HCI (ALFA-AESAR, 340 mg, 1.77 mmol), TEA (ALFA-AESAR, 0.25 mL, 1 .77 mmol), HOBt (ALDRICH, 240 mg, 1 .77 mmol), Intermediate 30 (295.3 mg, 1.48 mmol) and 4,4,4-trifluorobutyric acid (ALFA-AESAR, 252 mg, 1.77 mmol) in DMF (15 mL) was stirred at rt overnight. The mixture was then washed with NaHCC>3 saturated solution and EtOAc was added, the two phases were separated and the aqueous one was further extracted with EtOAc. The collected organic layer was dried(anh) Na2SC>4, filtered and evaporated. The crude so obtained was purified by flash chromatography (Si SNAP 50, CyHex EtOAc from 1/1 to 0/10, then DCM/MeOH 8/2) to give title compound (141 mg, 33%) as a white solid. 1H NMR (500 MHz, DMSO-de) delta ppm: 8.75 (d, J = 4.9 Hz, 2H), 7.35 (t, J = 4.9 Hz, 1 H), 4.44 (d, J = 13.2 Hz, 1 H), 3.94 (d, J = 13.7 Hz, 1 H), 3.22-3.13 (m, 1 H), 3.13-3.05 (m, 1 H), 2.82-2.72 (m, 1 H), 2.70-2.57 (m, 2H), 2.57-2.45 (m, 2H), 2.02-1.90 (m, 1 H), 1.79-1.67 (m, 1 H),1.65-1.51 (m, 1 H). [ES+ MS] m/z 288 (MH+).

Reference： [1]Patent: WO2019/34701,2019,A1 .Location in patent: Page/Page column 65; 66

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Ghs Precautionary Statements

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P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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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

[ CAS No. 690261-64-4 ]

Quality Control of [ 690261-64-4 ]

Related Doc. of [ 690261-64-4 ]

Product Details of [ 690261-64-4 ]

Calculated chemistry of [ 690261-64-4 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 690261-64-4 ]

Application In Synthesis of [ 690261-64-4 ]

[ 690261-64-4 ] Synthesis Path-Upstream 1~1

[ 690261-64-4 ] Synthesis Path-Downstream 1~7

Related Parent Nucleus of [ 690261-64-4 ]

Piperidines

Pyrimidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Parent Nucleus of
[ 690261-64-4 ]