[ CAS No. 134441-61-5 ] {[proInfo.proName]}

Name: 134441-61-5|(R)-N-Boc-Piperidine-2-methanol|95%
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Quality Control of [ 134441-61-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 134441-61-5 ]

Product Details of [ 134441-61-5 ]

CAS No. :	134441-61-5	MDL No. :	MFCD04973120
Formula :	C₁₁H₂₁NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZTAGFCBNDBBFZ-SECBINFHSA-N
M.W :	215.29	Pubchem ID :	6933953
Synonyms :

Calculated chemistry of [ 134441-61-5 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.56
TPSA :	49.77 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.78 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	2.22 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	16.7 mg/ml ; 0.0774 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Safety of [ 134441-61-5 ]

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 [ 134441-61-5 ]

* 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 [ 134441-61-5 ]
Downstream synthetic route of [ 134441-61-5 ]

[ 134441-61-5 ] Synthesis Path-Upstream 1~3

1
[ 134441-61-5 ]
[ 3197-44-2 ]

Yield	Reaction Conditions	Operation in experiment
100%	With trifluoroacetic acid In dichloromethane at 20℃; for 1 h;	Trifluoroacetic acid (3 ml) was carefully added to a stirring solution of tert-butyl (2R)-2- (hydroxymethyl) PIPERIDINE-L-CARBOXYLATE (1.15 g, obtained as described in TETRAHEDRON, 5 8 (2002), 1343-1354) in DCM (3 ml) and stirred at room temperature for 1 hour. Volatiles were removed IN VACUO and the oil thus obtained dissolved in methanol (60 ml), and neutralized by addition of MP-Carbonate resin (polymer supported carbonate reagent ex. Argonaut Technologies Inc.) (approximately I g) whilst stirring at room temperature for 2 hours. The resin was filtered, washed with methanol (3 x 30 ml) and the filtrate concentrated. The resulting oil was dissolved in DCM (30 ml) and dried (MgSO4) before filtration and solvent removal to afford a grey oil (615 mg, 100percent); NMR spectrum (DMSO-D6) 1.44-1. 51 (m, 2H), 1.61 (m, 1H), 1.70-1. 78 (m, 3H), 2.84 (m, 1H), 3.03 (m, 1H), 3.21 (d, 1H), 3.49 (m, 1H), 3.57 (dd, 1H), 5.01 (bs, 1H), 7.65 (bs, 1H) ; Mass spectrum M+ 116.
100%	With trifluoroacetic acid In dichloromethane at 20℃; for 1 h;	Trifluoroacetic acid (3 ml) was carefully added to a stirred solution of tert-butyl (2R)-2- (hydroxymethyl)piperidine-l-carboxylate (1.15 g, obtained as described in Tetrahedron, 58 (2002), 1343 - 1354) in DCM (3 ml). The reaction mixture was then stirred at room temperature for 1 hour. Volatiles were removed in vacuo and the oil thus obtained dissolved in methanol (60 ml), and neutralized by addition of MP-Carbonate resin (polymer supported carbonate reagent ex. Argonaut Technologies Inc.) (approximately Ig) whilst stirring at room temperature for 2 hours. The resin was filtered, washed with methanol (3 x 30 ml) and the filtrate concentrated. The resulting oil was dissolved in DCM (30 ml) and dried (MgSO₄) before filtration and solvent removal to afford a grey oil (615 mg, 100percent); NMR spectrum 1.44 - 1.51 (m, 2H), 1.61 (m, IH), 1.70 - 1.78 (m, 3H), 2.84 (m, IH), 3.03 (m, IH), 3.21 (d, IH), 3.49 (m, IH), 3.57 (dd, IH), 5.01 (bs, IH), 7.65 (bs, IH); Mass spectrum M⁺ 116.
100%	With trifluoroacetic acid In dichloromethane at 20℃; for 1 h;	The (2R)-piperidin-2-ylmethanol used as starting material was prepared as follows: Trifluoroacetic acid (3 ml) was carefully added to a stirring solution of tert-butyl (2R)-2- (hydroxymethyl)piperidine-l-carboxylate (1.15 g, obtained as described in Tetrahedron, 58 (2002), 1343 - 1354) in DCM (3 ml) and stirred at room temperature for 1 hour. Volatiles were removed in vacuo and the oil thus obtained dissolved in methanol (60 ml), and neutralized by addition of MP-Carbonate resin (polymer supported carbonate reagent ex. Argonaut Technologies Inc.) (approximately 1 g) whilst stirring at room temperature for 2 hours. The resin was filtered, washed with methanol (3 x 30 ml) and the filtrate concentrated. The resulting oil was dissolved in DCM (30 ml) and dried (MgSO₄) before filtration and solvent removal to afford a grey oil (615 mg, 100percent); NMR spectrum 1.44 - 1.51 (m, 2H), 1.61 (m, IH), 1.70 - 1.78 (m, 3H), 2.84 (m, IH), 3.03 (m, IH), 3.21 (d, IH), 3.49 (m, IH), 3.57 (dd, IH), 5.01 (bs, IH), 7.65 (bs, IH): Mass spectrum M⁺ 116.

Reference： [1] Patent: WO2005/26152, 2005, A1, . Location in patent: Page/Page column 121-122
[2] Patent: WO2006/92573, 2006, A1, . Location in patent: Page/Page column 68
[3] Patent: WO2006/92574, 2006, A1, . Location in patent: Page/Page column 66
[4] RSC Advances, 2015, vol. 5, # 62, p. 50580 - 50590

2
[ 134441-61-5 ]
[ 28697-17-8 ]

Reference： [1] Tetrahedron Letters, 1994, vol. 35, # 2, p. 237 - 240

3
[ 134441-61-5 ]
[ 688809-99-6 ]

Reference： [1] Patent: WO2012/117048, 2012, A1,

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P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P321
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Yield	Reaction Conditions	Operation in experiment
100%	With borane-THF; at 0 - 20℃; for 2h;	Compound 2a (5.0 g, 21.8 mmol, 1.0 eq) was dissolved in THF (60 mL),The temperature of the reaction system was lowered to 0 C, BH3.THF (26.2 ml, 26.2 mmol, 1.2 eq) was added to the reaction system, and the temperature was raised to room temperature and stirred for 2 h.The reaction was quenched with saturated NaHCO3 and extracted with EtOAc (2 x 30 mL).It was washed with saturated brine, dried over Na2SO4, and spin-dried to obtain compound 2b (4.8 g, yield: 100%).TLC: DCM / MeOH = 10/1, I2, Rf (compound 2a) = 0.2, Rf (compound 2b) = 0.4.
99%		EXAMPLE 50(b); Starting Material for Examples 50 Et Seq; Step 1; (R)-2-Hydroxymethyl-piperidine-1-carboxylic acid tert-butyl ester; To a solution of (R)-Piperidine-1,2-dicarboxylic acid 1-tert-butyl ester (5 g, 21.8 mmol) in anhydrous THF (32 mL) at 0-5 C. was added borane-tetrahydrofuran complex (1M solution in THF) (3.6 g, 41.84 mmol) over a period of 15 min. The mixture was stirred at 0-5 C. for 2 h and then at it for 2 h. The mixture was added over a period of 10 min to cold water (75 mL) and extracted with EtOAc (300 mL). The aqueous layer was re-extracted with EtOAc (2×150 mL). The organic layers were combined, dried over anhydrous Na2SO4 and concentrated to obtain the title product as a colorless oil (4.65 g., 99%).
82%	With dimethylsulfide borane complex; In tetrahydrofuran; at 0 - 20℃; for 18.25h;	A solution of (R)-1-(tert-butoxycarbonyl)piperidine-2-carboxylic acid (Example 15g,18.5 g, 80.7 mmol) in anhydrous THF (44.4 mL) was cooled to 0C. BH3"Me2S (44.4 mL,88.8 mmol) was added drop wise over 15 minutes. After complete addition, the mixture wasallowed to warm to room temperature, and stirring was continued for 18 hours. The mixturewas quenched with water, and extracted with ethyl acetate. The organic extract was dried15 over anhydrous Na2S04, filtered, and concentrated. The resulting residue was flashchromatographed on silica gel (35% ethyl acetate in hexanes) to provide (R)-tert-butyl-2-(hydroxymethyl)piperidine-1-carboxylate as a white solid (14.2 g, 82%). MS 116 (MH+boc)

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
100%	With trifluoroacetic acid; In dichloromethane; at 20℃; for 1h;	Trifluoroacetic acid (3 ml) was carefully added to a stirring solution of tert-butyl (2R)-2- (hydroxymethyl) PIPERIDINE-L-CARBOXYLATE (1.15 g, obtained as described in TETRAHEDRON, 5 8 (2002), 1343-1354) in DCM (3 ml) and stirred at room temperature for 1 hour. Volatiles were removed IN VACUO and the oil thus obtained dissolved in methanol (60 ml), and neutralized by addition of MP-Carbonate resin (polymer supported carbonate reagent ex. Argonaut Technologies Inc.) (approximately I g) whilst stirring at room temperature for 2 hours. The resin was filtered, washed with methanol (3 x 30 ml) and the filtrate concentrated. The resulting oil was dissolved in DCM (30 ml) and dried (MgSO4) before filtration and solvent removal to afford a grey oil (615 mg, 100%); NMR spectrum (DMSO-D6) 1.44-1. 51 (m, 2H), 1.61 (m, 1H), 1.70-1. 78 (m, 3H), 2.84 (m, 1H), 3.03 (m, 1H), 3.21 (d, 1H), 3.49 (m, 1H), 3.57 (dd, 1H), 5.01 (bs, 1H), 7.65 (bs, 1H) ; Mass spectrum M+ 116.
100%	With trifluoroacetic acid; In dichloromethane; at 20℃; for 1h;	Trifluoroacetic acid (3 ml) was carefully added to a stirred solution of tert-butyl (2R)-2- (hydroxymethyl)piperidine-l-carboxylate (1.15 g, obtained as described in Tetrahedron, 58 (2002), 1343 - 1354) in DCM (3 ml). The reaction mixture was then stirred at room temperature for 1 hour. Volatiles were removed in vacuo and the oil thus obtained dissolved in methanol (60 ml), and neutralized by addition of MP-Carbonate resin (polymer supported carbonate reagent ex. Argonaut Technologies Inc.) (approximately Ig) whilst stirring at room temperature for 2 hours. The resin was filtered, washed with methanol (3 x 30 ml) and the filtrate concentrated. The resulting oil was dissolved in DCM (30 ml) and dried (MgSO4) before filtration and solvent removal to afford a grey oil (615 mg, 100%); NMR spectrum 1.44 - 1.51 (m, 2H), 1.61 (m, IH), 1.70 - 1.78 (m, 3H), 2.84 (m, IH), 3.03 (m, IH), 3.21 (d, IH), 3.49 (m, IH), 3.57 (dd, IH), 5.01 (bs, IH), 7.65 (bs, IH); Mass spectrum M+ 116.
100%	With trifluoroacetic acid; In dichloromethane; at 20℃; for 1h;	The (2R)-piperidin-2-ylmethanol used as starting material was prepared as follows: Trifluoroacetic acid (3 ml) was carefully added to a stirring solution of tert-butyl (2R)-2- (hydroxymethyl)piperidine-l-carboxylate (1.15 g, obtained as described in Tetrahedron, 58 (2002), 1343 - 1354) in DCM (3 ml) and stirred at room temperature for 1 hour. Volatiles were removed in vacuo and the oil thus obtained dissolved in methanol (60 ml), and neutralized by addition of MP-Carbonate resin (polymer supported carbonate reagent ex. Argonaut Technologies Inc.) (approximately 1 g) whilst stirring at room temperature for 2 hours. The resin was filtered, washed with methanol (3 x 30 ml) and the filtrate concentrated. The resulting oil was dissolved in DCM (30 ml) and dried (MgSO4) before filtration and solvent removal to afford a grey oil (615 mg, 100%); NMR spectrum 1.44 - 1.51 (m, 2H), 1.61 (m, IH), 1.70 - 1.78 (m, 3H), 2.84 (m, IH), 3.03 (m, IH), 3.21 (d, IH), 3.49 (m, IH), 3.57 (dd, IH), 5.01 (bs, IH), 7.65 (bs, IH): Mass spectrum M+ 116.

[ CAS No. 134441-61-5 ] {[proInfo.proName]}

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[ 134441-61-5 ] Synthesis Path-Upstream 1~3

[ 134441-61-5 ] Synthesis Path-Downstream 1~88

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Piperidines

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