[ CAS No. 644971-22-2 ] {[proInfo.proName]}

Name: 644971-22-2|Pyrrolidin-3-ylmethanol hydrochloride|98%
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SKU: A115240
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Quality Control of [ 644971-22-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 644971-22-2 ]

SDS Specification

Alternatived Products of [ 644971-22-2 ]

Product Details of [ 644971-22-2 ]

CAS No. :	644971-22-2	MDL No. :	MFCD09800469
Formula :	C₅H₁₂ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPSPXNVYBCMWAR-UHFFFAOYSA-N
M.W :	137.61	Pubchem ID :	23080030
Synonyms :

Calculated chemistry of [ 644971-22-2 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.88
TPSA :	32.26 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	21.0 mg/ml ; 0.153 mol/l
Class :	Very soluble
Log S (Ali) :	-0.54
Solubility :	39.7 mg/ml ; 0.288 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	37.6 mg/ml ; 0.274 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 644971-22-2 ]

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

Application In Synthesis of [ 644971-22-2 ]

* 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 [ 644971-22-2 ]
Downstream synthetic route of [ 644971-22-2 ]

[ 644971-22-2 ] Synthesis Path-Upstream 1~1

1
[ 114214-69-6 ]
[ 644971-22-2 ]

Reference： [1] Patent: US2018/346438, 2018, A1,

[ 644971-22-2 ] Synthesis Path-Downstream 1~8

1
[ 644971-22-2 ]
[ 13916-99-9 ]
4-[3-(hydroxymethyl)-1-pyrrolidinyl]-1-naphthonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In dimethyl sulfoxide;	A mixture of 4-fluoro-1-naphthonitrile (100 mg), <strong>[644971-22-2]pyrrolidin-3-yl methanol hydrochloride</strong> (240 mg), potassium carbonate (330 mg) and dimethylsulfoxide (2.0 mL) was stirred at 100 C for 3 hours. After cooling to room temperature, the reactant was poured into water, and then extracted with ethyl acetate. The extracts were washed with water, dried and concentrated. The obtained residue was purified by silica gel column chromatography (hexane : ethyl acetate =1 : 1). The residue was dissolved in ethyl acetate and a 4N-hydrochloric acid / ethyl acetate solution (0.3 mL) was added thereto. The resulting solution was concentrated and dried to obtain 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-naphthonitrile hydrochloride (153 mg) as hygroscopic amorphous matter (Compound 50).1H-NMR (200 MHz, CDCl3 + CD3OD + D2O) ?: 1.75-2.00(1H, m), 2.05-2.38(1H, m), 2.45-2.80(1H, m), 3.40-3.90(6H, m), 6.81(1H, d, J=8.4Hz), 7.40-7.80(3H, m), 8.14(1H, d, J=8.4Hz), 8.29(1H, d, J=8.4Hz). IR (KBr) 2205, 1561 cm-1

Reference： [1]Patent: EP1553074,2005,A1 .Location in patent: Page/Page column 71

2
[ 644971-22-2 ]
[ 93777-26-5 ]
[ 742100-49-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate; In water; dimethyl sulfoxide; at 75℃; for 5h;	Reference Example 129 A suspension of 5-bromo-2-fluorobenzaldehyde (2.5 g), <strong>[644971-22-2]3-hydroxymethylpyrrolidine hydrochloride</strong> (3.39 g) and sodium carbonate (3.26 g) in DMSO (75 ml) and water (37.5 ml) was heated for 5 hours at 75C under a nitrogen atmosphere. After returning to room temperature, water was added thereto and the mixture was extracted with ethyl acetate. The organic layer was washed with saturated brine and dried over magnesium sulfate. The solvent was distilled off under reduced pressure, and then the resulting residue was separated and purified by silica gel column chromatography (hexane: ethyl acetate = 9: 1 ? hexane: ethyl acetate = 1: 4) to give 5-bromo-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde (2.9 g) as a yellow oily material. 1H-NMR (300 MHz, CDCl3) delta 1.77-1.89 (1H, m), 2.09-2.19 (1H, m), 2.51-2.60 (1H, m), 3.26-3.50 (4H, m), 3.65-3.78 (2H, m), 6.73 (1H, d, J=9.0 Hz), 7.45 (1H, dd, J=9.0, 2.7 Hz), 7.79 (1H, d, J=2.7 Hz), 10.01 (1H, s).

Reference： [1]Patent: EP1593673,2005,A1 .Location in patent: Page/Page column 92

3
[ 644971-22-2 ]
[ 228251-24-9 ]
[ 742100-82-9 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate; In water; dimethyl sulfoxide; at 75℃; for 2h;	Reference Example 159 A suspension of <strong>[228251-24-9]5-bromo-2-chloronicotinaldehyde</strong> (1.5 g), 3-hydroxymethylpyrrolidine hydrochloride (1.87 g) and sodium carbonate (1.8 g) in DMSO (45 ml) and water (22.5 ml) was heated for 2 hours at 75C under a nitrogen atmosphere. After returning to room temperature, water was added thereto and the mixture was extracted with ethyl acetate. The organic layer was washed with water and saturated brine, and dried over magnesium sulfate. The solvent was distilled off under reduced pressure, and then the resulting residue was separated and purified by silica gel column chromatography (hexane: ethyl acetate = 2: 1 ? ethyl acetate). The resulting solids were washed with hexane to give 5-bromo-2-[3-(hydroxymethyl)pyrrolidin-1-yl]nicotinaldehyde (1.67 g) as yellow crystals. m.p. 84.0-85.5C. 1H-NMR (300 MHz, CDCl3) delta 1.47-1.60 (1H, m), 1.78-1.90 (1H, m), 2.08-2.20 (1H, m), 2.49-2.59 (1H, m), 3.42-3.74 (6H, m), 8.02 (1H, d, J=2.4 Hz), 8.32 (1H, d, J=2.4 Hz), 9.96 (1H, s). Elementary analysis C11H13N2O2Br, Calcd. C, 46.33; H, 4.60; N, 9.82: Found C, 46.50; H, 4.57; N, 9.74.

Reference： [1]Patent: EP1593673,2005,A1 .Location in patent: Page/Page column 99

4
[ 644971-22-2 ]
[ 576-22-7 ]
[ 1017444-82-4 ]

Yield	Reaction Conditions	Operation in experiment
154 mg	With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; lithium hexamethyldisilazane; bis(dibenzylideneacetone)-palladium(0); In tetrahydrofuran; for 2.5h;Molecular sieve; Reflux;	To a solution of 2-bromo-1,3-dimethylbenzene (500 mg), <strong>[644971-22-2]pyrrolidine-3-yl methanol hydrochloride</strong> (409 mg), bis(dibenzylideneacetone) palladium (155 mg), and 2-dicyclohexylphosphino-2?,6?-dimethoxybiphenyl (SPhos; 222 mg) in tetrahydrofuran (5 mL), molecular sieves 4A (powder; 410 mg) were added. To the mixed solution, a solution (8.9 mL) of 1.0 M lithium hexamethyldisilazide in tetrahydrofuran was added, and the resultant reaction mixture was heated and refluxed for 2.5 hours. To the reaction solution, saturated sodium bicarbonate water and ethyl acetate were added, and the resultant reaction mixture was extracted with ethyl acetate. The organic phase was washed with a saturated saline and was dried over anhydrous sodium sulfate. From the organic phase, the solvent was distilled off under reduced pressure, followed by purifying the resultant residue by silica gel column chromatography (eluate; n-hexane:ethyl acetate=100:0 to 75:25), and from the resultant, the solvent was distilled off under reduced pressure to obtain the subject compound (154 mg) as a yellow oily substance.

Reference： [1]Patent: US2012/277150,2012,A1 .Location in patent: Paragraph 0901

5
[ 644971-22-2 ]
[ 140690-56-8 ]
[ 1422129-37-0 ]

Yield	Reaction Conditions	Operation in experiment
5 g	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 3h;	To a solution of 1- (bromomethyl ) -2 , 4- bis (trifluoromethyl) benzene (7.29 g) in N, N-dimethylformamide (10 mL) were added <strong>[644971-22-2]pyrrolidin-3-ylmethanol hydrochloride</strong> (4.9 g) and potassium carbonate (9.84 g) , and the mixture wasstirred at room temperature for 3 hr. Water/ethyl acetate were added to the reaction mixture, and the organic layer wasseparated, washed with water and saturated brine, and dried over anhydrous magnesium sulfate, and the solvent wasevaporated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate/hexane) to give the title compound (5.00 g) .1H NMR (300 MHz, CDC13) delta 1.64-1.75 (1H, m) , 1.94-2.13 (1H, m) , 2.33-2.62 (4H, m) , 2.62-2.70 (1H, m) , 2.84 (1H, td, J = 8.7, 4.2 Hz), 3.52-3.61 (1H, m) , 3.64-3.71 (1H, m) , 3.83 (2H, s) , 7.74-7.82 (1H, m) , 7.85-7.93 (2H, m) .MS (ESI+) : [M+H]+ 328.1.

Reference： [1]Patent: WO2013/18929,2013,A1 .Location in patent: Paragraph 0490

6
[ 114214-69-6 ]
[ 644971-22-2 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In methanol; at 0 - 20℃; for 2h;Inert atmosphere;	Step 1 Pyrrolidine-3-methanol hydrochloride Tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate (500 mg, 2.48 mmol) was dissolved in dry methanol (10 mL), added with 4M hydrochloric acid in methanol (4 mL) at 0 C. under nitrogen atmosphere, and stirred for 2 hours at room temperature. The reaction solution was concentrated under reduced pressure to give pyrrolidine-3-methanol hydrochloride (375 mg, crude product). 1H NMR (400 MHz, MeOD) 3.66-3.57 (m, 2H), 3.41-3.13 (m, 4H), 2.59-2.57 (m, 1H), 2.18-2.14 (m, 1H), 1.88-1.84 (m, 1H).
	With hydrogenchloride; In 1,4-dioxane; at 20 - 30℃; for 1h;	A solution of <strong>[114214-69-6]tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate</strong> (2.10 g, 10.44 mmol, 1.00 equiv) in hydrogen chloride/dioxane (10 mL) was stirred for 1 h at room temperature. The solvent was concentrated under vacuum to afford 1.3 g crude of the title compound as a crude white solid. LCMS (ESI, m/z): 102.09 [M+H]+

Reference： [1]Patent: US2018/346438,2018,A1 .Location in patent: Paragraph 0485-0487
[2]Patent: US2019/330194,2019,A1 .Location in patent: Paragraph 1259

7
[ 644971-22-2 ]
2-((3R,4aR,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidenedecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl)acetaldehyde [ No CAS ]
(1-(2-((3R,4aR,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylenedecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl)ethyl)pyrrolidin-3-yl)methanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
19%		Step 2 (1-(2-((3R,4aR,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylenedecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl)ethyl)pyrrolidin-3-yl)methanol 2-((3R,4aR,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylene decahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl)acetaldehyde (150 mg, 0.43 mmol) was dissolved in anhydrous tetrahydrofuran (10 mL), and pyrrolidine-3-carbinol hydrochloride (77 mg, 0.56 mmol) and triethylamine (0.18 mL, 1.29 mmol) were added successively, then stirred at room temperature for 0.5 hours. Sodium borohydride-acetic acid (276 mg, 1.3 mmol) was added to the reaction mixture, followed by stirring at room temperature for 18 hours. The reaction solution was cooled and extracted with dichloromethane (30 mL). The organic layer was washed with water (10 mL*3), dried over anhydrous magnesium sulfate, filtered, and the filtrate was concentrated under reduced pressure and separated by column chromatography to give (1-(2-((3R,4aR,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylenedecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl)ethyl)pyrrolidin-3-yl)methanol 361 (35 mg, yield: 19%). MS m/z (ESI): 431.7 [M+1] 1H NMR (400 MHz, CDCl3) 4.90 (s, 1H), 4.64-4.58 (m, 2H), 4.00 (d, J=11.6 Hz, 1H), 3.72-3.67 (m, 4H), 3.44-3.40 (m, 4H), 2.67-1.51 (m, 23H), 1.50 (s, 3H), 1.34-1.20 (m, 4H), 0.76 (s, 3H).

Reference： [1]Patent: US2018/346438,2018,A1 .Location in patent: Paragraph 0485; 0488-0490

8
[ 644971-22-2 ]
5-chloro-4-(trifluoromethyl)-2-[[2-(trimethylsilyl)ethoxy]methyl]-2,3-dihydropyridazin-3-one [ No CAS ]
5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-[[2-(trimethylsilyl)ethoxy]methyl]-2,3-dihydropyridazin-3-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
43%	With triethylamine; In ethanol; at 80℃; for 4h;	A solution of <strong>[644971-22-2](pyrrolidin-3-yl)methanol hydrochloride</strong> (900 mg, 6.54 mmol, 1.00 equiv), Int-A6 (1.64 g, 4.99 mmol, 1.00 equiv), TEA (2 g, 19.76 mmol, 5.00 equiv) in ethanol (20 mL) was stirred for 4 h at 80 C. The solvent was concentrated under vacuum and the residue was applied onto a silica gel column eluting with EtOAc/petroleum ether (1:1) to afford 1.1 g (43%) of the title compound as a white solid. LCMS (ESI, m/z): 394.18 [M+H]+

Reference： [1]Patent: US2019/330194,2019,A1 .Location in patent: Paragraph 1260

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Physical hazards
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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. 644971-22-2 ] {[proInfo.proName]}

Quality Control of [ 644971-22-2 ]

Related Doc. of [ 644971-22-2 ]

Product Details of [ 644971-22-2 ]

Calculated chemistry of [ 644971-22-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 644971-22-2 ]

Application In Synthesis of [ 644971-22-2 ]

[ 644971-22-2 ] Synthesis Path-Upstream 1~1

[ 644971-22-2 ] Synthesis Path-Downstream 1~8

Related Functional Groups of [ 644971-22-2 ]

Alcohols

Related Parent Nucleus of [ 644971-22-2 ]

Aliphatic Heterocycles

Pyrrolidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 644971-22-2 ]

Related Parent Nucleus of
[ 644971-22-2 ]