[ CAS No. 1260590-51-9 ] {[proInfo.proName]}

Name: 1260590-51-9|N-Methyl-N-((3R,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine hydrochloride|97%
Brand: Ambeed
SKU: A172604
Price: 22.0 USD
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Quality Control of [ 1260590-51-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1260590-51-9 ]

Product Details of [ 1260590-51-9 ]

CAS No. :	1260590-51-9	MDL No. :	MFCD14706832
Formula :	C₁₃H₂₀ClN₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJRKOJYCZNKFRI-XQKZEKTMSA-N
M.W :	281.78	Pubchem ID :	72206804
Synonyms :

Calculated chemistry of [ 1260590-51-9 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.7
TPSA :	56.84 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.121 mg/ml ; 0.000429 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.135 mg/ml ; 0.00048 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0655 mg/ml ; 0.000232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.06

Safety of [ 1260590-51-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1260590-51-9 ]

* 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 [ 1260590-51-9 ]

[ 1260590-51-9 ] Synthesis Path-Downstream 1~8

1
[ 1260590-51-9 ]
[ 540737-29-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: sodium hydroxide / dimethyl sulfoxide; water / 2 h / 70 °C / Large scale 2: N-ethyl-N,N-diisopropylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / butan-1-ol / 2 h / 40 °C / Large scale 3: trifluorormethanesulfonic acid / water; acetonitrile / 1 h / 10 - 68 °C / Large scale
	Multi-step reaction with 3 steps 1: sodium hydroxide / dimethyl sulfoxide; water / 2 h / 70 °C / Large scale 2: N-ethyl-N,N-diisopropylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 2 h / 40 °C / Large scale 3: trifluorormethanesulfonic acid / water; acetonitrile / 1 h / 10 - 68 °C / Large scale
	Multi-step reaction with 3 steps 1: sodium hydroxide / dimethyl sulfoxide; water / 2 h / 70 °C / Large scale 2: N-ethyl-N,N-diisopropylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / toluene / 2 h / 40 °C / Large scale 3: trifluorormethanesulfonic acid / water; acetonitrile / 1 h / 10 - 68 °C / Large scale

Reference： [1]Current Patent Assignee: SHANDONG KEXING BIOPRODUCTS - CN108640921, 2018, A
[2]Current Patent Assignee: SHANDONG KEXING BIOPRODUCTS - CN108640921, 2018, A
[3]Current Patent Assignee: SHANDONG KEXING BIOPRODUCTS - CN108640921, 2018, A

2
[ 1260590-51-9 ]
[ 477600-75-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: sodium hydroxide / dimethyl sulfoxide; water / 2 h / 70 °C / Large scale 2: N-ethyl-N,N-diisopropylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 2 h / 40 °C / Large scale
	Multi-step reaction with 2 steps 1: sodium hydroxide / dimethyl sulfoxide; water / 2 h / 70 °C / Large scale 2: N-ethyl-N,N-diisopropylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / toluene / 2 h / 40 °C / Large scale
	Multi-step reaction with 2 steps 1: sodium hydroxide / dimethyl sulfoxide; water / 2 h / 70 °C / Large scale 2: N-ethyl-N,N-diisopropylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / butan-1-ol / 2 h / 40 °C / Large scale

3
[ 1260590-51-9 ]
[ 477600-74-1 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide In water; dimethyl sulfoxide at 70℃; for 2h; Large scale;	5a a. Add 10kg to the reaction kettleN-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine hydrochloride,40kg dimethyl sulfoxide, 15kg purified water, 1.5kg sodium hydroxide, heated to 70 ° C;After the reaction is completed, stirring and crystallization for 2 h, suction filtration, and drying to obtain a product a;The obtained product a was added to the reaction vessel, 50 kg of absolute ethanol was added, and the mixture was heated to 60 ° C until the product a was completely dissolved, and 0.5 kg of medicinal charcoal was added for decolorization for 15 minutes;Filtration while hot, collecting the filtrate, cooling to 10 ° C, stirring and crystallization for 2 h, suction filtration, drying,Obtaining the N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;
	With sodium sulfate; sodium hydroxide In dichloromethane for 4h;	1.1 Step 1: Preparation of Intermediate 1 Dichloromethane (6.0 L) and SM-A (600.0 g, 2.13 mol) were sequentially placed in a 10 L reaction flask and stirred for 30 min.A 50% sodium hydroxide solution (204.4 g, 2.56 mol) was added to adjust the pH = 9-10.Anhydrous sodium sulfate (100.0 g, 0.70 mol) was added and stirred for 4 h.Filter by suction and the filter cake was washed with a small amount of dichloromethane. The filtrate was concentrated to dryness at 40 to 50 ° C.It was a white foamy solid and was used directly in the next reaction.

Reference： [1]Current Patent Assignee: SHANDONG KEXING BIOPRODUCTS - CN108640921, 2018, A Location in patent: Paragraph 0087; 0089
[2]Current Patent Assignee: JIANGSU YONGAN PHARMACEUTICAL - CN110003220, 2019, A Location in patent: Paragraph 0042-0045

4
[ 1260590-51-9 ]
[ 105-56-6 ]
[ 477600-75-2 ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In butan-1-ol at 40℃; for 2h; Large scale;	2a a. Add 10kg to the reaction kettleN-[(3R,4R)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine hydrochloride,20 L of n-butanol, stirred to dissolve, adding 10.66 kg of ethyl cyanoacetate, 1.21 kg of 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride,5.1 kg of 1-hydroxybenzotriazole and 5.68 kg of N,N-diisopropylethylamine;The control temperature is 40±5°C, the reaction is 2h, and the reaction is completed by TLC;30 L of 1 wt% KHCO3 aqueous solution was added thereto, and the temperature was lowered to -2 ° C, stirred and decanted for 10 h, suction filtered, and dried.Obtaining crude tofacitinib;

Reference： [1]Current Patent Assignee: SHANDONG KEXING BIOPRODUCTS - CN108640921, 2018, A Location in patent: Paragraph 0099; 0101

5
[ 923036-25-3 ]
[ 1260590-51-9 ]

Yield	Reaction Conditions	Operation in experiment
2.91 kg	With palladium 10% on activated carbon; hydrogen In water; isopropyl alcohol at 70℃; for 8h; Large scale;	1 33.23 Kg of isopropanol and 4.70 Kg of purified water were added to a 100 L hydrogenation reactor.Add 4.7 Kg of N-((3R,4R)-1-phenyl-4-methylpiperidin-3-yl)-2-chloro-N-methyl-7H-pyrrole [2,3-d]pyrimidine- 4-amine (IV),Add 0.47Kg of 10% wet palladium carbon;Nitrogen replacement,Hydrogen replacement;Keep the pressure 0.1~0.2MPa,The system was controlled at a temperature of 70 ± 5 ° C for 8 hours.Sampling HPLC to monitor the reaction,After the reaction is completed,Insulation 70 ± 5 ° C, hot pressure filter,Filtered to no solvent,Filter cakePropyl alcohol rinse,Combine the filtrate;The filtrate is under a vacuum of -0.08 to -0.1 MPa.Control the water bath temperature to 40 ~ 50 ° C,Concentrated to remove isopropanol and water,To no solvent evaporation;Then heat up to 60-70 ° C,Control the degree of vacuum -0.1 ~ -0.08MPa under reduced pressure,Concentrate to solvent free; add 7.38 Kg of isopropanol in water and concentrate to give a pale yellow solid. Whole batch to be concentratedAdd 18.42Kg isopropanol to the feed, start stirring for 2-3h; cool to 10-20 ° C, stir for 2-3 hours; centrifuge under nitrogen protection, filter cake with 4.70Kg isopropanol, centrifuge until substantially solvent free Out. Transfer the whole batch of wet product to a blast drying oven and dry at 45-55 ° C for 4-8 hours to obtain a white solid, ie N-methyl-N-((3R,4R)-4-methylpiperidine-3 -yl)-7H-pyrrolo[2,3-D]pyrimidin-4-amine hydrochloride (III), weighed a total of 2.91 Kg.

Reference： [1]Current Patent Assignee: SINO BIOPHARMACEUTICAL LIMITED - CN108948020, 2018, A Location in patent: Paragraph 0025; 0028; 0029

6
[ 1608117-40-3 ]
[ 1260590-51-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: hydrogen; palladium 10% on activated carbon / ethanol / Large scale 2: potassium carbonate / water / 8 h / 120 °C / Large scale 3: hydrogenchloride / ethanol; water / 3 h / 20 °C / Large scale

Reference： [1]Current Patent Assignee: SHANGHAI BOC CHEMICAL - CN110526919, 2019, A

7
[ 1608117-41-4 ]
[ 1260590-51-9 ]

Yield	Reaction Conditions	Operation in experiment
2.56 kg	With hydrogenchloride In ethanol; water at 20℃; for 3h; Large scale;	3-5 Example 3 The crude product was dissolved with 3 times the mass of ethanol, and then added dropwise to 5 times the volume of a 6 mol / L hydrochloric acid ethanol solution, and reacted at room temperature for 3 hours. A white solid precipitated, filtered with suction, and the filter cake was washed twice with ethanol to obtain The structural formula of N-methyl-N-((3R, 4R) -4-methylpiperidin-3-yl) -7H-pyrrolo [2,3-D] pyrimidin-4-amine hydrochloride is 2.56Kg. (V) The compound has a total yield of 90.8% in two steps, a chemical purity of> 99%, and an EE of> 99%.

Reference： [1]Current Patent Assignee: SHANGHAI BOC CHEMICAL - CN110526919, 2019, A Location in patent: Paragraph 0056-0058; 0059; 0061-0062; 0064

8
[ 1260590-51-9 ]
[ 105-56-6 ]
[ 77-92-9 ]
[ 540737-29-9 ]

Yield	Reaction Conditions	Operation in experiment
96.4%	Stage #1: ((3R,4R)-4-methylpiperidin-3-yl)-N-methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amine dihydrochloride; ethyl 2-cyanoacetate With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 40℃; for 6h; Stage #2: citric acid In water; acetonitrile at 0 - 10℃; for 2h;	1.2; 2.2; 3.2 2) Synthesis of tofacitib citrate Add 26,9g (0.08mol) of compound 1,200ml of acetonitrile, 45.7g (0.3mol) of DBU, 27.1g (0.24mol) of ethyl cyanoacetate into the glass bottle, raise the temperature to 40C and react for 6h,Then add 50.4g (0.24mol) of citric acid monohydrate, 150ml of water, reduce the temperature to 0-10C, keep incubating for 2h, crystallization, filtration, and drying to obtain 38.9g of tofacitib citrate with a purity of 99.93%.Compound 1 was not detected (RRT0.3 is the impurity relative to the main peak time 0.3 on the liquid chromatogram), and the yield was 96.4%. The liquid chromatogram of the obtained tofacitib citrate is shown in Figure 3.

Reference： [1]Current Patent Assignee: SHANDONG JINCHENG KUNLUN PHARMACEUTICAL - CN111995627, 2020, A Location in patent: Paragraph 0046; 0050-0052; 0055; 0056; 0057; 0060; 0061

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Ghs Precautionary Statements

Precautionary Statements-General
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P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
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Code	Phrase
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P211	Do not spray on an open flame or other ignition source.
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.
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P251	Pressurized container: Do not pierce or burn, even after use.
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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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P280	Wear protective gloves/protective clothing/eye protection/face protection.
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Code	Phrase
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P304	IF INHALED:
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P308	IF exposed or concerned:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
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P320
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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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:
P370 + P380	In case of fire: Evacuate area.
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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P401
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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. 1260590-51-9 ] {[proInfo.proName]}

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[ 1260590-51-9 ] Synthesis Path-Downstream 1~8

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Piperidines

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