[ CAS No. 94944-69-1 ]

Name: 94944-69-1|(S)-1-Cbz-3-hydroxypiperidine|95%
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SKU: A168132
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Quality Control of [ 94944-69-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 94944-69-1 ]

SDS Specification

Alternatived Products of [ 94944-69-1 ]

Product Details of [ 94944-69-1 ]

CAS No. :	94944-69-1	MDL No. :	MFCD11112281
Formula :	C₁₃H₁₇NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDGWBAFATMSBHZ-LBPRGKRZSA-N
M.W :	235.28 g/mol	Pubchem ID :	6932653
Synonyms :

Calculated chemistry of [ 94944-69-1 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.78
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.37 mg/ml ; 0.00583 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.69 mg/ml ; 0.0072 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.901 mg/ml ; 0.00383 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Safety of [ 94944-69-1 ]

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 [ 94944-69-1 ]

* 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 [ 94944-69-1 ]
Downstream synthetic route of [ 94944-69-1 ]

[ 94944-69-1 ] Synthesis Path-Upstream 1~14

1
[ 66207-23-6 ]
[ 95798-23-5 ]
[ 94944-69-1 ]
[ 100858-34-2 ]

Reference： [1] Journal of the American Chemical Society, 1986, vol. 108, # 8, p. 2049 - 2054

2
[ 61995-20-8 ]
[ 94944-69-1 ]

Yield	Reaction Conditions	Operation in experiment
95%	With recombinant Rhodococcus erythropolis DSM 43297 ketoredutase; nicotinamide adenine dinucleotide In aq. phosphate buffer; isopropyl alcohol at 50℃; for 1.5 h; Enzymatic reaction	General procedure: The reaction mixture containing 200 mM substrate, 1mM NAD⁺, 5percent (v/v) 2-propanol and 10mg crude enzyme READH in 1mL potassium phosphate buffer (100mM, pH 7.0) was incubated at 50 °C. For ChKRED20, 40percent (v/v) 2-propanol and a reaction temperature of 40 °C were applied instead. The reaction was monitored by TLC, and terminated by extracting with methyl tert-butyl ether (1 mL). The organic extract was dried over anhydrous sodium sulfate and concentrated. The samples were subjected to chiral HPLC to determine the conversion and enantiomeric excess. The products were purified by silica gel column chromatography, and identified by NMR analysis, optical rotation measurements and mass spectrometry.

Reference： [1] Process Biochemistry, 2017, vol. 56, p. 90 - 97

3
[ 24211-55-0 ]
[ 501-53-1 ]
[ 94944-69-1 ]

Reference： [1] Tetrahedron, 1995, vol. 51, # 21, p. 5935 - 5950
[2] Journal of Medicinal Chemistry, 1998, vol. 41, # 21, p. 4080 - 4100

4
[ 94944-68-0 ]
[ 94944-69-1 ]

Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 6, p. 896 - 899

5
[ 330798-20-4 ]
[ 94944-69-1 ]

Reference： [1] Journal of Organic Chemistry, 2010, vol. 75, # 2, p. 518 - 521

6
[ 94944-62-4 ]
[ 94944-69-1 ]

Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 6, p. 896 - 899

7
[ 94944-63-5 ]
[ 94944-69-1 ]

Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 6, p. 896 - 899

8
[ 94944-65-7 ]
[ 94944-69-1 ]

Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 6, p. 896 - 899

9
[ 94944-64-6 ]
[ 94944-69-1 ]

Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 6, p. 896 - 899

10
[ 94944-66-8 ]
[ 94944-69-1 ]

Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 6, p. 896 - 899

11
[ 94944-61-3 ]
[ 94944-69-1 ]

Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 6, p. 896 - 899

12
[ 66207-23-6 ]
[ 95798-23-5 ]
[ 94944-69-1 ]
[ 100858-34-2 ]

Reference： [1] Journal of the American Chemical Society, 1986, vol. 108, # 8, p. 2049 - 2054

13
[ 501-53-1 ]
[ 94944-69-1 ]

Reference： [1] Advanced Synthesis and Catalysis, 2010, vol. 352, # 10, p. 1657 - 1661

14
[ 66207-23-6 ]
[ 95798-23-5 ]
[ 94944-69-1 ]
[ 100858-34-2 ]

Reference： [1] Journal of the American Chemical Society, 1986, vol. 108, # 8, p. 2049 - 2054

[ 94944-69-1 ] Synthesis Path-Downstream 1~18

1
[ 66207-23-6 ]
[ 95798-23-5 ]
[ 94944-69-1 ]
[ 100858-34-2 ]

Reference： [1]Journal of the American Chemical Society,1986,vol. 108,p. 2049 - 2054

2
[ 94944-68-0 ]
[ 94944-69-1 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 896 - 899

3
[ 94944-69-1 ]
[ 24211-55-0 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 896 - 899

4
[ 108-24-7 ]
[ 94944-69-1 ]
[ 167112-99-4 ]

Reference： [1]Tetrahedron,1995,vol. 51,p. 5935 - 5950

5
[ 24211-55-0 ]
[ 501-53-1 ]
[ 94944-69-1 ]

Reference： [1]Tetrahedron,1995,vol. 51,p. 5935 - 5950
[2]Journal of Medicinal Chemistry,1998,vol. 41,p. 4080 - 4100

6
[ 524-38-9 ]
[ 94944-69-1 ]
(S)-3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yloxy)-piperidine-1-carboxylic acid benzyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 4080 - 4100

7
[ 94944-69-1 ]
(S)-3-Aminooxy-piperidine-1-carboxylic acid benzyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 4080 - 4100

8
[ 94944-62-4 ]
[ 94944-69-1 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 896 - 899

9
[ 94944-63-5 ]
[ 94944-69-1 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 896 - 899

10
[ 94944-65-7 ]
[ 94944-69-1 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 896 - 899

11
[ 94944-64-6 ]
[ 94944-69-1 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 896 - 899

12
[ 94944-66-8 ]
[ 94944-69-1 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 896 - 899

13
[ 94944-61-3 ]
[ 94944-69-1 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 896 - 899

14
[ 94944-69-1 ]
[ 313657-51-1 ]
4-[2-(1-benzyloxycarbonyl-piperidin-3-yloxy)-phenyl]-piperazine-1-carboxylic acid tert-butyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%	With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20.0℃;	(S)-3-Hydroxy-piperidine-1-carboxylic acid benzyl ester (2.34 g, 8.6 mmol) was dissolved in THF (40 mL) at room temperature. 4-(2-Hydroxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester (2.4 g, 8.6 mmol) and triphenylphosphine (2.7 g, 10.32 mmol) were added. Diisopropyl azodicarboxylate (2.05 mL, 10.32 mmol) was added dropwise to the solution. The reaction was stirred overnight, concentrated under reduced pressure, and purified using silica gel chromatography (100% ethyl acetate) to afford the title compound (2.5 g, 55%). 1H NMR (CDCl3) delta 7.30-7.20 (m, 5H), 6.65-6.50 (m; 4H), 5.35 (s, 2H), 3.75-3.70 (m, 3H), 3.65-3.60 (m, 4H), 3.35-3.30 (m, 2H), 3.25-3.20 (m, 4H), 1.85-1.60 (m, 4H), 1.50 (s, 9H)
55%	With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20.0℃;	3-Hydroxy-piperidine-1-carboxylic acid benzyl ester (2.34 g, 8.6 mmol) was dissolved in THF (40 mL) at r.t. 4-(2-Hydroxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester (2.4 g, 8.6 mmol) and triphenylphosphine (2.7 g, 10.32 mmol) were added. Diisopropyl azodicarboxylate (2.05 mL, 10.32 mmol) was added dropwise to the solution. The mixture was stirred overnight, and then concentrated under reduced pressure and purified using silica gel chromatography (100% ethyl acetate) to afford the title compound (2.5 g, 55%). 1H NMR (CDCl3) delta 7.30-7.20 (m, 5H), 6.65-6.50 (m, 4H), 5.35 (s, 2H), 3.75-3.70 (m, 3H), 3.65-3.60 (m, 4H), 3.35-3.30 (m, 2H), 3.25-3.20 (m, 4H), 1.85-1.60 (m, 4H), 1.50 (s, 9H)

Reference： [1]Patent: US2004/82590,2004,A1 .Location in patent: Page/Page column 44
[2]Patent: US2004/82590,2004,A1 .Location in patent: Page/Page column 45

15
[ 330798-20-4 ]
[ 94944-69-1 ]

Reference： [1]Journal of Organic Chemistry,2010,vol. 75,p. 518 - 521

16
C₅H₁₂BrNO [ No CAS ]
[ 501-53-1 ]
[ 94944-69-1 ]

Reference： [1]Advanced Synthesis and Catalysis,2010,vol. 352,p. 1657 - 1661

17
[ 61995-20-8 ]
[ 94944-69-1 ]

Yield	Reaction Conditions	Operation in experiment
95%	With recombinant Rhodococcus erythropolis DSM 43297 ketoredutase; nicotinamide adenine dinucleotide; In aq. phosphate buffer; isopropyl alcohol; at 50℃; for 1.5h;pH 7.0;Enzymatic reaction;	General procedure: The reaction mixture containing 200 mM substrate, 1mM NAD+, 5% (v/v) 2-propanol and 10mg crude enzyme READH in 1mL potassium phosphate buffer (100mM, pH 7.0) was incubated at 50 C. For ChKRED20, 40% (v/v) 2-propanol and a reaction temperature of 40 C were applied instead. The reaction was monitored by TLC, and terminated by extracting with methyl tert-butyl ether (1 mL). The organic extract was dried over anhydrous sodium sulfate and concentrated. The samples were subjected to chiral HPLC to determine the conversion and enantiomeric excess. The products were purified by silica gel column chromatography, and identified by NMR analysis, optical rotation measurements and mass spectrometry.

Reference： [1]Process Biochemistry,2017,vol. 56,p. 90 - 97

18
[ 330786-24-8 ]
[ 94944-69-1 ]
[ 1022150-12-4 ]

Yield	Reaction Conditions	Operation in experiment
74.4%	With 2,2'-azobis(isobutyronitrile); In acetonitrile; at 0℃;Inert atmosphere; Large scale;	Under nitrogen protection, 100 kg of triphenylphosphine supported by nano-Fe2O3 was added to the three-necked flask (particle diameter 800 nm,PPh3 loading 0.1mmol/g), adding intermediate (II) (3.04kg, 10mol),N-formylbenzyl ester-3S-hydroxypiperidine (III) (2.36 kg, 10 mol),Azobisisobutyronitrile (3.65 kg, 22.2 mol) and toluene (300 L) were stirred at 0 C until the intermediate (II) was consumed completely, and the reaction was stopped.The external magnet adsorbs the magnetic nano-load, and the reaction solution is decanted. The nanoparticles are washed with toluene (50L×2), and the washing liquid and the reaction liquid are combined.Concentrate to 20 L under reduced pressure, and add 10 mol/L hydrochloric acid (40 L) to stir until the protecting group is completely removed.Dichloromethane (50 L x 3) was extracted and the aqueous phase was neutralized with sodium carbonate to pH >Filtration and vacuum drying to obtain the solid product intermediate (IV) (2.88 kg, yield: 74.4%).No residual phenoxide was detected.

Reference： [1]Patent: CN108623606,2018,A .Location in patent: Paragraph 0043; 0044

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Ghs Precautionary Statements

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Response
Code	Phrase
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P322
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P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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Disposal
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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. 94944-69-1 ]

Quality Control of [ 94944-69-1 ]

Related Doc. of [ 94944-69-1 ]

Product Details of [ 94944-69-1 ]

Calculated chemistry of [ 94944-69-1 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 94944-69-1 ]

Application In Synthesis of [ 94944-69-1 ]

[ 94944-69-1 ] Synthesis Path-Upstream 1~14

[ 94944-69-1 ] Synthesis Path-Downstream 1~18

Related Functional Groups of [ 94944-69-1 ]

Aryls

Alcohols

Amides

Related Parent Nucleus of [ 94944-69-1 ]

Aliphatic Heterocycles

Piperidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 94944-69-1 ]

Related Parent Nucleus of
[ 94944-69-1 ]