[ CAS No. 116574-71-1 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 116574-71-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 116574-71-1 ]

SDS Specification

Alternatived Products of [ 116574-71-1 ]

Product Details of [ 116574-71-1 ]

CAS No. :	116574-71-1	MDL No. :	MFCD03094733
Formula :	C₁₁H₂₁NO₃	Boiling Point :	No data available
Linear Structure Formula :	HOCH₂C₅NH₉COOC₄H₉	InChI Key :	-
M.W :	215.29	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 116574-71-1 ] Expand+

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 ?2

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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.84 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	3.33 mg/ml ; 0.0155 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 :	2.69

Safety of [ 116574-71-1 ]

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

Application In Synthesis of [ 116574-71-1 ]

* 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.

Downstream synthetic route of [ 116574-71-1 ]

[ 116574-71-1 ] Synthesis Path-Downstream 1~3

1
[ 116574-71-1 ]
[ 253177-03-6 ]

Yield	Reaction Conditions	Operation in experiment
96%	With 1H-imidazole; iodine; triphenylphosphine; In benzene; at 20℃; for 3h;	Imidazole (1.58 g, 23.2 mmol), triphenylphosphine (6.09 g, 23.2 mmol) and iodine (4.72 g, 18.6 mmol) were added to 1-(tert-butoxycarbonyl)piperidin-3-yl methanol (2.00g, 9.29 mmol) in benzene (50 mL). The mixture was stirred at room temperature for 3 hours. Subsequently, the reactionmixture was filtered through Celite and the solvent was evaporated. Water was added to the residue and the mixture was extracted with ethyl acetate. The extract was washed with brine and was dried over magnesium sulfate, followed by evaporation of the solvent. Purification of the residue by silica gel column chromatography (hexane: ethyl acetate = 20:1 -> 5:1) gave 2.91 g (96%) of the desired compound as a pale yellow oil. 1H NMR (400 MHz, CDCl3) delta 1.19-1.28 (1H, m), 1.40-1.52 (10H, m), 1.61-1.68 (2H, m), 1.91-1.95 (1H, m), 2.54-2.69 (1H, m), 2.79-2.84 (1H, m), 3.08 (2H, d, J = 6.7 Hz), 3.84 (1H, td, J = 13.4, 3.7 Hz), 3.97-4.13 (1H, m). FAB+(m/z): 326 (M+H).

Reference： [1]Patent: EP1780210,2007,A1 .Location in patent: Page/Page column 54-55
[2]Bioorganic and Medicinal Chemistry Letters,1997,vol. 7,p. 1525 - 1530
[3]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 3235 - 3238
[4]Patent: US6335324,2002,B1 .Location in patent: Page column 211

2
[ 194726-40-4 ]
[ 116574-71-1 ]

Yield	Reaction Conditions	Operation in experiment
87.1%	With sodium tetrahydroborate; ethanol; at 50℃;	compound IV 5.42 g (0.025 mol) in step S3, 95% ethanol 23 mL, and sodium borohydride 2.87 g (0.075 mol) was added to the reaction flask, stirred and the reaction temperature was controlled at 50 C.The progress of the reaction was monitored by thin layer chromatography until the compound IV was completely reacted and the reaction was completed;Add hydrochloric acid solution to adjust the pH to 7, and then concentrate under reduced pressure, and extract the organic phase with ethyl acetate.The extract is sequentially passed through saturated sodium bicarbonate,Washed with purified water and saturated aqueous sodium chloride solution, dried over anhydrous sodium sulfate for 24h.After suction filtration, the filtrate was obtained, and the filtrate was evaporated under reduced pressure to give a solvent.The crystals were naturally cooled, suction filtered to obtain a cake, and the cake was recrystallized from n-hexane and dried under reduced pressure at 40 C.(R)-N-tert-butoxycarbonyl-3-hydroxymethylpiperidine (Compound V) product 3.72g,The yield of this step was 87.1% (based on compound IV), and the purity was 98.8% (detected by high performance liquid chromatography).

Reference： [1]Patent: CN109988098,2019,A .Location in patent: Paragraph 0022; 0023; 0027-0030; 0034-0037; 0041-0044
[2]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 3235 - 3238
[3]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 2829 - 2834
[4]Patent: US6335324,2002,B1 .Location in patent: Page column 253

3
[ 116574-71-1 ]
[ 140645-24-5 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,2005,vol. 53,p. 437 - 440
[2]Journal of Medicinal Chemistry,1994,vol. 37,p. 3889 - 3901

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Technical Information

? Acyl Group Substitution ? Appel Reaction ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Complex Metal Hydride Reductions ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Ester Cleavage ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Amines ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Swern Oxidation

Historical Records

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[ 116574-71-1 ]

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[ 116574-71-1 ]

Aliphatic Heterocycles

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P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
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
P231	Handle under inert gas.
P232	Protect from moisture.
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.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
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P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
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P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
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P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
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.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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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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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P402	Store in a dry place.
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P413
P420	Store away from other materials.
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P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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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.
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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
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H221	Flammable gas
H222	Extremely flammable aerosol
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 116574-71-1 ] {[proInfo.proName]}

Quality Control of [ 116574-71-1 ]

Related Doc. of [ 116574-71-1 ]

Product Details of [ 116574-71-1 ]

Calculated chemistry of [ 116574-71-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 116574-71-1 ]

Application In Synthesis of [ 116574-71-1 ]

[ 116574-71-1 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 116574-71-1 ]

Alcohols

Amides

Related Parent Nucleus of [ 116574-71-1 ]

Aliphatic Heterocycles

Piperidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 116574-71-1 ]

Related Parent Nucleus of
[ 116574-71-1 ]