[ CAS No. 711002-74-3 ] {[proInfo.proName]}

Name: 711002-74-3|3-Amino-1-N-Cbz-piperidine|97%
Brand: Ambeed
SKU: A228575
Rating: 94 (32 reviews)

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2D 3D

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Quality Control of [ 711002-74-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 711002-74-3 ]

SDS Specification

Alternatived Products of [ 711002-74-3 ]

Product Details of [ 711002-74-3 ]

CAS No. :	711002-74-3	MDL No. :	MFCD03001672
Formula :	C₁₃H₁₈N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	234.29	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 711002-74-3 ]

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 :	69.33
TPSA :	55.56 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.99 mg/ml ; 0.00849 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	2.32 mg/ml ; 0.00989 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.545 mg/ml ; 0.00233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Safety of [ 711002-74-3 ]

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

Application In Synthesis of [ 711002-74-3 ]

* 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 [ 711002-74-3 ]
Downstream synthetic route of [ 711002-74-3 ]

[ 711002-74-3 ] Synthesis Path-Upstream 1~1

1
[ 406213-47-6 ]
[ 711002-74-3 ]

Reference： [1] Patent: WO2012/58645, 2012, A1, . Location in patent: Page/Page column 117-118

[ 711002-74-3 ] Synthesis Path-Downstream 1~17

1
[ 711002-74-3 ]
methyl ((2-(benzyloxy)phenyl)(1,3-dithian-2-yl)methylcarbamoyl)formate [ No CAS ]
benzyl 4-[[[2-(benzyloxy)phenyl](1,3-dithian-2-yl)methyl]amino}(oxo)acetyl]amino}piperidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate; at 60 - 75℃;	Step 3: Preparation of benzyl 4-[[[2-(benzyloxy) phenyl] (1,3- dithian-2-yl) methyl] amino} (oxo) acetyl] amino} piperidine-1-carboxylate [0265] A mixture of methyl ( (2- (benzyloxy) phenyl) (1,3-dithian-2- yl) methylcarbamoyl) formate from Step 2 (2.09 g) and 1-benzyloxycarbonyl-3- aminopiperidine (1.405 g) in ethyl acetate (25 mL) was heated at 60C overnight, then at 75C for 5.5 h. After cooling to room temperature, the reaction mixture was diluted with hexanes (25 mL) and a white solid isolated by vacuum filtration, washing repeatedly with 1: 1 hexanes: ethyl acetate. Owing to the presence of the desired product in the filtrate, the filtrate was concentrated and combined with the filtered solid. The title compound was purified by flash chromatography (20: 1 to 10: 1 dichloromethane : acetonitrile) to give a white solid.

Reference： [1]Patent: WO2005/35527,2005,A1 .Location in patent: Page/Page column 73

2
[ 711002-74-3 ]
[ 141924-04-1 ]
2-(1-benzyloxycarbonylpiperidin-3-ylamino)-4-(perhydroazepin-1-yl)pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	at 90℃; for 16.0h;	Reference Example 4 2-(1-benzyloxycarbonylpiperidin-3-ylamino)-4-(perhydroazepin-1-yl)pyrimidine A mixture of the compound prepared in Reference Example 1 (5.74 g) and <strong>[711002-74-3]1-benzyloxycarbonyl-3-aminopiperidine</strong> (6.35 g) was stirred for 16 hours at 90C. The reaction mixture was cooled and purified by column chromatography on silica gel (ethyl acetate: hexane = 1: 2 ? chloroform: methanol: 28% ammonia water = 80: 10: 0.5) to give the title compound (3.40 g) having the following physical data.

Reference： [1]Patent: EP1571146,2005,A1 .Location in patent: Page/Page column 69

3
[ 711002-74-3 ]
[ 518988-10-8 ]
C₂₇H₃₀N₆O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine; In N,N-dimethyl-formamide; at 50℃; for 16.0h;	Example 2 Synthesis of 3-(5,6-Dimethyl-1 H~benzoimidazol~2-yl)-5-methyl-1 H-pyrazole-4- carboxylic acid piperidin-3-ylamide A mixture of 3-(5,6-Dimethyl-1 H-benzoimidazol-2-yl)-5-methyl-1 H-pyrazole-4- carboylic acid (Prepared in analogous manner to Ref Example 7) (0.99g) EDC (0.85 g), HOBt (0.54 g), 3-amino-piperidine-i-carboxylic acid benzyl ester (0.94 g) and TEA (1.1 mis) in DMF (10OmIs) was stirred at 500C for 16hrs. The mixture was diluted in ethyl acetate (200 mis) and washed with 1 N HCI (aq) (50 mis), 5% sodium bicarbonate (aq) (50 mis) & brine (50 mis). The organics were dried with anhydrous magnesium sulphate, filtered and then passed through a pad of silica eluting neat ethyl acetate. Selected fractions were combined and evaporated, the residue brought to a solid by trituration in diethyl ether and solid collected by filtration and dried. The solid was dissolved in DMF (20OmIs) and hydrogenated at atmospheric pressure over 10% palladium on carbon at 600C for 48hrs. The reaction mixture was filtered to remove catalyst and evaporated. The residue was again brought to a solid by trituration with methanol and collection by filtration gave title compound (0.78g) (LC/MS RT: 1.73, [M+H]+ 352), 1H-NMR (400MHz, D6 DMSO) deltaH 1.44- 1.47(4H m), 2.73(2H s broad), 2.94(2H s broad), 2.33(6H s), 2.57(3H s), 2.63(2H t), 2.80(2H d), 3.04(2H d), 3.83(2H,m), 11.82(2H d)

Reference： [1]Patent: WO2006/134318,2006,A1 .Location in patent: Page/Page column 27-28

4
[ 590-28-3 ]
[ 711002-74-3 ]
[ 1041399-57-8 ]

Yield	Reaction Conditions	Operation in experiment
49%	With acetic acid; In water; at 0 - 20℃;	Benzyl 3-aminopiperidine-l-carboxylate (16A) (5.0 g, 21.34 mmol) was combined with KCNO (1.73 g, 21.34 mmol) in water (24 mL). The mixture was chilled to 0 C and then glacial acetic acid (1.28 mL, 21.34 mmol) was added. The ice bath was removed and a precipitate was observed after 2 hours. The reaction mixture was stirred overnight at RT. The white solid was filtered, rinsed with water and dried under vacuum to provide benzyl 3-ureidopiperidine-l-carboxylate (16B) (2.90 g, 49 %). 1H NMR (400 MHz, DMSO-J6) delta ppm 1.20 - 1.44 (m, 2 H) 1.53 - 1.69 (m, 1 H) 1.75 (dd, J=I 1.87, 3.28 Hz, 1 H) 2.63 - 3.14 (m, 2 H) 3.40 - 3.83 (m, 3 H) 5.06 (d, J=3.03 Hz, 2 H) 5.43 (s, 2 H) 6.02 (br. s., 1 H) 7.25 - 7.41 (m, 5 H) ESI-MS: m/z 278.2 (M+H)+.

Reference： [1]Patent: WO2008/89005,2008,A2 .Location in patent: Page/Page column 227

5
[ 711002-74-3 ]
[ 590-17-0 ]
[ 850246-61-6 ]

Yield	Reaction Conditions	Operation in experiment
		Example 2: 3-amino-5- (5-fluoro-2-hydroxyphenyl)-1-piperidin-3- ylpyrazin-2 (1 H) -one [0286] Step 1: Preparation of benzyl 3- [ (cyanomethyl) amino] piperidine-1-carboxyiate [0288] A suspension of <strong>[711002-74-3]1-benzyloxycarbonyl-3-aminopiperidine</strong> (1.1 g), 4 A molecular sieves (3.2 g), and CsOH* H2 (3. 0 g) in DMF (10 mL) was stirred 1 h at room temperature under N Bromoacetonitrile (0.36 mL) was then added by syringe, and the reaction was stirred overnight. Additional bromoacetonitrile (0.35 mL) was then added and the reaction stirred 30 min. The mixture was then diluted with ethyl acetate (75 mL) and filtered. NaOH (1 M, 25 mL), brine (25 mL), and H20 were added and the phases separated. The aqueous phase was extracted three times with ethyl acetate. The combined organic phases were washed with 1 M NaOH and brine, dried with MgSO4, and concentrated under reduced pressure. The title compound was purified by flash chromatography to give a brown oil.

Reference： [1]Patent: WO2005/35527,2005,A1 .Location in patent: Page/Page column 79

6
[ 711002-74-3 ]
[ 1270499-00-7 ]
[ 1270498-51-5 ]

Yield	Reaction Conditions	Operation in experiment
	for 72.0h;	3-{6-Methyl-3-[5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-pyridin-2-ylamino}-piperidine-1-carboxylic acid benzyl ester was obtained from 2-(2-fluoro-6-methyl-pyridin-3-yl)-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine and <strong>[711002-74-3]3-amino-piperidine-1-carboxylic acid benzyl ester</strong> using 2.5 equivalents of the latter and leaving the reaction for 72 h.

Reference： [1]Patent: US2011/59118,2011,A1 .Location in patent: Page/Page column 62

7
[ 406213-47-6 ]
[ 711002-74-3 ]

Yield	Reaction Conditions	Operation in experiment
		Example 53[0336] Synthesis of 2-(3,5-dichlorophenylamino)-l-(3-((2-morpholinoethyl)(7H- pyrrolo[2,3-J]pyrimidin-4-yl)amino)piperidin-l-yl)ethanone:Reagents and conditions: a) Dioxane.HCl, rt, 1 h; b) NaH, DMF, 2-morpholinoethyl methanesulfonate, rt 4 h; c) 4-chloro-7-tosyl-7H-pyrrolo[2,3-J]pyrimidine, DIEA, DMF, 100 C, 4 h; d) 10% Pd/C, H2, rt, overnight; e) 2-(3,5-dichlorophenylamino)acetic acid, EDCI, HOI DIEA, DMF, rt, 15 h; f) K2C03, aq. MeOH, 60 C, 1 h.[0337] Synthesis of benzyl 3-aminopiperidine-l-carboxylate: Benzyl 3-(te butoxycarbonylamino)piperidine-l-carboxylate (1 g, 2.99 mmol) was treated with Dioxane.H (30 niL) at 0 C. The reaction mixture was stirred at rt for 1 h. After completion of the reacti mixture, the solvent was removed under vacuo and the residue was dissolved in H20 (10 ml The aqueous layer was treated with solid Na2C03 until effervescence ceases and the solution w extracted with EtOAc (3x25 mL). The combined organic layer was dried over Na2S( concentrated to yield titled intermediate (700 mg, 92%), which was used in the next step withe further purification. XH NMR (400 MHz, DMSO-d6): delta 7.41-7.25 (m, 5H), 5.08 (s, 2H), 3.95- 3.78 (m, 2H), 3.22 (bs, 2H), 2.82-2.75 (m, IH), 2.61-2.45 (m, 2H), 1.82-1.78 (m, IH), 1.69-1.59 (m, IH), 1.40-1.33 (m, IH), 1.22-1.10 (m, IH). ES-MS: m/z [M+l] = 235.

Reference： [1]Patent: WO2012/58645,2012,A1 .Location in patent: Page/Page column 117-118

8
[ 711002-74-3 ]
3-(5,6-dimethyl-1H-benzoimidazol-2-yl)-5-methyl-1H-pyrazole-4-carboxylic acid piperidin-3-ylamide [ No CAS ]

Reference： [1]Patent: WO2006/134318,2006,A1

9
[ 711002-74-3 ]
3-(5,6-dimethyl-1H-benzoimidazol-2-yl)-5-methyl-1H-pyrazole-4-carboxylic acid 1-methyl-piperidin-3-ylamide [ No CAS ]

Reference： [1]Patent: WO2006/134318,2006,A1

10
[ 711002-74-3 ]
4-bromo-2,3-dimethyl-1H-indole-7-carbonitrile [ No CAS ]
C₂₄H₂₆N₄O₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019

11
[ 711002-74-3 ]
(RS)-2,3-dimethyl-4-(piperidin-3-ylamino)-1H-indole-7-carboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019

12
[ 711002-74-3 ]
(RS)-4-((1-acryloylpiperidin-3-yl)amino)-2,3-dimethyl-1H-indole-7-carboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019

13
[ 711002-74-3 ]
(RS)-2,3-dimethyl-4-((1-propiolylpiperidin-3-yl)amino)-1H-indole-7-carboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019

14
[ 98-98-6 ]
[ 711002-74-3 ]
3-[(pyridine-2-carbonyl)amino]piperidine-1-carboxylate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2019,vol. 84,p. 13112 - 13123

15
[ 711002-74-3 ]
benzyl cis-3-[4-(methoxycarbonyl)phenyl]-5-[(pyridine-2-carbonyl)amino]piperidine-1-carboxylate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2019,vol. 84,p. 13112 - 13123

16
[ 711002-74-3 ]
benzyl cis-3-[(tert-butoxycarbonyl)amino]-5-[4-(methoxycarbonyl)phenyl]piperidine-1-carboxylate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2019,vol. 84,p. 13112 - 13123

17
[ 711002-74-3 ]
benzyl cis-3-[(tert-butoxycarbonyl)(pyridine-2-carbonyl)amino]-5-[4-(methoxycarbonyl)phenyl]piperidine-1-carboxylate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2019,vol. 84,p. 13112 - 13123

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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
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

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. 711002-74-3 ] {[proInfo.proName]}

Quality Control of [ 711002-74-3 ]

Related Doc. of [ 711002-74-3 ]

Product Details of [ 711002-74-3 ]

Calculated chemistry of [ 711002-74-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 711002-74-3 ]

Application In Synthesis of [ 711002-74-3 ]

[ 711002-74-3 ] Synthesis Path-Upstream 1~1

[ 711002-74-3 ] Synthesis Path-Downstream 1~17

Related Functional Groups of [ 711002-74-3 ]

Aryls

Amides

Amines

Related Parent Nucleus of [ 711002-74-3 ]

Aliphatic Heterocycles

Piperidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 711002-74-3 ]

Related Parent Nucleus of
[ 711002-74-3 ]