[ CAS No. 446286-61-9 ] {[proInfo.proName]}

Name: 446286-61-9|5-Bromo-2-(pyrrolidin-1-yl)pyrimidine|98%
Brand: Ambeed
SKU: A719810
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Quality Control of [ 446286-61-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 446286-61-9 ]

Product Details of [ 446286-61-9 ]

CAS No. :	446286-61-9	MDL No. :	MFCD00483243
Formula :	C₈H₁₀BrN₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AKQGPROZPHKDMD-UHFFFAOYSA-N
M.W :	228.09	Pubchem ID :	6622013
Synonyms :

Calculated chemistry of [ 446286-61-9 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.37
TPSA :	29.02 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.437 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.94 mg/ml ; 0.00851 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.252 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Safety of [ 446286-61-9 ]

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 [ 446286-61-9 ]

* 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 [ 446286-61-9 ]

[ 446286-61-9 ] Synthesis Path-Downstream 1~11

1
[ 446286-61-9 ]
[ 73652-14-9 ]
[ 1370725-05-5 ]

Yield	Reaction Conditions	Operation in experiment
15%	Stage #1: 5-bromo-2-(pyrrolidin-1-yl)pyrimidine With ferrous(II) sulfate heptahydrate; sulfuric acid In water; toluene at -10℃; Stage #2: α-hydroxy-α-(ethoxycarbonyl)ethyl hydroperoxide With acetic acid In water; toluene at -10 - 0℃; for 1.5h; Stage #3: With sodium hydroxide In water; toluene Cooling with ice; regioselective reaction;

Reference： [1]Location in patent: experimental part Regan, Collin F.; Pierre, Fabrice; Schwaebe, Michael K.; Haddach, Mustapha; Jung, Michael E.; Ryckman, David M. [Synlett, 2012, # 3, p. 443 - 447]

2
[ 446286-61-9 ]
[ 1449248-93-4 ]
[ 1620067-30-2 ]

Yield	Reaction Conditions	Operation in experiment
91%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In 1,2-dimethoxyethane; water at 75℃; for 6h; Inert atmosphere;	General coupling procedure General procedure: To a solution of the aryl bromide and corresponding aryl boronic acid or aryl boronic acid pinacol ester in the listed solvent mixture were added the listed palladium catalyst and aqueous solution of base (See Table S1). The mixtures were stirred under Ar at 70-90 °C for the stated time. The reaction mixtures were then cooled to room temperature. The products were purified by flash chromatography or by crystallization using the stated solvents.

Reference： [1]Nguyen, Son T.; Williams, John D.; Butler, Michelle M.; Ding, Xiaoyuan; Mills, Debra M.; Tashjian, Tommy F.; Panchal, Rekha G.; Weir, Susan K.; Moon, Chaeho; Kim, Hwa-Ok; Marsden, Jeremiah A.; Peet, Norton P.; Bowlin, Terry L. [Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 15, p. 3366 - 3372]

3
[ 446286-61-9 ]
[ 1257628-83-3 ]
C₂₉H₂₅F₃N₆O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With copper(l) iodide; palladium diacetate; N-ethyl-N,N-diisopropylamine; tricyclohexylphosphine In N,N-dimethyl-formamide at 60℃; Sealed tube; Inert atmosphere;	3-((2-(cyclopropylamino)pyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide General procedure: A mixture of 3-ethynyl-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide 8 (192 mg, 0.5 mmol), N-cyclopropyl-5-bromopyrimidin-2-amine9 (107 mg,0.5 mmol), Cu(I)iodide (19mg, 0.1mmol), Pd(OAc)2 (2.2 mg, 0.01 mmol), PCy3 (2.8 mg,0.01 mmol), DIPEA (193 mg, 1.5 mmol), and DMF (3 mL) were added to a sealed tube. The tube was evacuated and backfilled with argon (3 cycles). After stirring at 60°C for 12 h, the reaction mixture was filtered and washed three times with EtOAc. The solvent was removed under vacuum and the resultant crude material was purified by column chromatography to give the title compound 4e (193 mg, yield 75%).

Reference： [1]Lu, Xiaoyun; Zhang, Zhang; Ren, Xiaomei; Pan, Xiaofeng; Wang, Deping; Zhuang, Xiaoxi; Luo, Jingfeng; Yu, Rongmin; Ding, Ke [Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 17, p. 3458 - 3463]

4
[ 446286-61-9 ]
4-phenyl-2-(2-(pyrrolidin-1-yl)pyrimidin-5-yl)butanenitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: copper(l) iodide; N,N`-dimethylethylenediamine; sodium iodide / 1,3-dioxane / 24 h / 110 °C / Inert atmosphere 2: (S)-4-benzyl-2-(2-(bis(4-methoxy-3,5-dimethylphenyl)phosphanyl)phenyl)-4,5-dihydrooxazole; manganese; chloro-trimethyl-silane; (1,2-dimethoxyethane)dichloronickel(II) / 1,4-dioxane / 16 h / 20 °C / Inert atmosphere; Sealed tube

Reference： [1]Kadunce, Nathaniel T.; Reisman, Sarah E. [Journal of the American Chemical Society, 2015, vol. 137, # 33, p. 10480 - 10483]

5
[ 446286-61-9 ]
4-phenyl-2-(2-(pyrrolidin-1-yl)pyrimidin-5-yl)butanenitrile [ No CAS ]
C₁₈H₂₀N₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: copper(l) iodide; N,N`-dimethylethylenediamine; sodium iodide / 1,3-dioxane / 24 h / 110 °C / Inert atmosphere 2: (S)-4-benzyl-2-(2-(bis(4-methoxy-3,5-dimethylphenyl)phosphanyl)phenyl)-4,5-dihydrooxazole; manganese; chloro-trimethyl-silane; (1,2-dimethoxyethane)dichloronickel(II) / 1,4-dioxane / 16 h / 20 °C / Inert atmosphere; Sealed tube

Reference： [1]Kadunce, Nathaniel T.; Reisman, Sarah E. [Journal of the American Chemical Society, 2015, vol. 137, # 33, p. 10480 - 10483]

6
[ 446286-61-9 ]
5-iodo-2-(pyrrolidin-1-yl)pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
97%	With copper(l) iodide; sodium iodide; N,N`-dimethylethylenediamine In 1,3-dioxane at 110℃; for 24h; Inert atmosphere;

Reference： [1]Kadunce, Nathaniel T.; Reisman, Sarah E. [Journal of the American Chemical Society, 2015, vol. 137, # 33, p. 10480 - 10483]

7
[ 446286-61-9 ]
2-(5-chloro-2,4-dimethoxyphenyl)-7-(piperazin-1-yl)imidazo[1,2-a]pyridine [ No CAS ]
2-(5-chloro-2,4-dimethoxyphenyl)-7-(4-(2-(pyrrolidin-1-yl)pyrimidin-5-yl)piperazin-1-yl)imidazo[1,2-a]pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
4%	With potassium <i>tert</i>-butylate; palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In 1,4-dioxane at 100 - 110℃; for 16h; Inert atmosphere;	333 Preparation of 2-(5-chloro-2,4-dimethoxyphenyl)-7-(4-(2-pyrrolidin-l-yl)pyrimidin-5-yl)piperazin-l-yl)imidazo[l ,2-a]pyridine 309e (Example 333); A suspension of 2-(5-chloro-2,4-dimethoxyphenyl)-7-(piperazin-1-yl)imidazo[1 ,2-a]pyridine 301 (200 mg, 0.53 mmol), 5-bromo-2-(pyrrolidin- l-yl)pyrimidine (236 mg, 1.00 mmol), B1NAP (33 mg, 0.053 mmol) and KOt-Bu ( 180 mg, 1.6 mmol) in 1,4-dioxane (4.0 mL) was degassed with argon for 15 min. To the suspension was added Pd(OAc)2 ( mg, 0.026 mmol) and the reaction mixture was further degassed with argon for 5 min. The reaction mixture was stirred at 100-1 10 °C for 16 h before it was cooled to room temperature. The reaction mixture was filtered through a pad of celrte, and the filtrate was concentrated to dryness. The residue was purified combi-flash companion (silica gel, CH3OH/CH2CI2) to provide 2-(5-chloro-2, 4-dimethoxyphenyl)-7-(4-(2-(pyrrolidin-l-yl) pyrimidin-5-yl) piperazin-l-yl) imidazo [ 1,2-ajpyridine 309e (Example 333) ( 12 mg, 4%) as an off-white solid. H NMR (300 MHz, DMSO-ifc): δ 8.34 (d, J ------ 7.5 Hz, 1H), 8.24 i s. 2H), 8.17 (s, 1H), 8.04(s, 1H), 6,88 (d, J = 5.4 Hz, 2H), 6.73 (s, I I I). 4.01 (s, 3H), 3.93 (s, M l). 3.46-3.37(iri, 8H), 3.12 (s, 4H), 1.93-1.89 (m, 4H). HPLC (Method 1) 98.4% (AUC), tR ----- 12.25 min. ESI+APCI MS m/z 520,0 [M + H \|

Reference： [1]Current Patent Assignee: ONCOTHERAPY SCIENCE INC - WO2017/58503, 2017, A1 Location in patent: Page/Page column 339; 342

8
[ 446286-61-9 ]
[1,3-bis[2,6-bis(1-methylethyl)phenyl]-2-imidazolidinylidene](difluoromethyl)silver [ No CAS ]
5-(difluoromethyl)-2-(pyrrolidin-1-yl)pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With bis[2-(diphenylphosphino)phenyl] ether; bis(dibenzylideneacetone)-palladium⁽⁰⁾ In toluene at 80℃; Inert atmosphere;

Reference： [1]Lu, Changhui; Gu, Yang; Wu, Jiang; Gu, Yucheng; Shen, Qilong [Chemical Science, 2017, vol. 8, # 7, p. 4848 - 4852]

9
[ 446286-61-9 ]
C₁₆H₂₀N₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: magnesium; lithium chloride; ethylene dibromide / tetrahydrofuran / 2 h / 20 °C / Inert atmosphere; Sealed tube 1.2: 1 h / 20 °C / Inert atmosphere 2.1: Bathocuproine; nickel(II) acetylacetonate monohydrate; magnesium chloride / 1,4-dioxane / 0.08 h / 23 °C / Inert atmosphere; Sealed tube 2.2: 12 h / 23 °C / Inert atmosphere; Sealed tube

Reference： [1]Mills, L. Reginald; Monteith, John J.; Dos Passos Gomes, Gabriel; Aspuru-Guzik, Alán; Rousseaux, Sophie A. L. [Journal of the American Chemical Society, 2020, vol. 142, # 30, p. 13246 - 13254]

10
[ 446286-61-9 ]
[ 1184-55-0 ]
C₉H₁₃N₃OZn [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 5-bromo-2-(pyrrolidin-1-yl)pyrimidine With magnesium; ethylene dibromide; lithium chloride In tetrahydrofuran at 20℃; for 2h; Inert atmosphere; Sealed tube; Stage #2: zinc dimethoxide In tetrahydrofuran at 20℃; for 1h; Inert atmosphere;

11
[ 123-75-1 ]
[ 32779-36-5 ]
[ 446286-61-9 ]

Yield	Reaction Conditions	Operation in experiment
92.4%	In ethanol at 80℃;	40.1 Step 1: Preparation of 5-bromo-2-(pyrrolidin-1-yl)pyrimidine (40a) 5-Bromo-2-chloropyrimidine (1.0 g, 5.17 mmol) and tetrahydropyrrole (0.74 g, 10.34 mmol) were dissolved in absolute ethanol (10 mL) at room temperature.The reaction solution was stirred at 80°C overnight, concentrated under reduced pressure, the residue was diluted with water (50 mL), and then extracted with ethyl acetate (3×50 mL). The combined organic phases were washed with saturated brine (50 mL), and anhydrous sodium sulfate Dry, filter, and concentrate the filtrate under reduced pressure to obtain compound 40a (1.09 g, 92.4%) as a white solid.
88%	With potassium carbonate In acetonitrile at 80℃; for 16h; Inert atmosphere;

Reference： [1]Current Patent Assignee: THE NAT INSTITUTES OF PHARMACEUTICAL R D - WO2022/17408, 2022, A1 Location in patent: Page/Page column 94; 95
[2]Mills, L. Reginald; Monteith, John J.; Dos Passos Gomes, Gabriel; Aspuru-Guzik, Alán; Rousseaux, Sophie A. L. [Journal of the American Chemical Society, 2020, vol. 142, # 30, p. 13246 - 13254]

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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
Prevention
Code	Phrase
P201	Obtain special instructions before use.
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P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
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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P272	Contaminated work clothing should not be allowed out of the workplace.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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Response
Code	Phrase
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P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
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P308	IF exposed or concerned:
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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.
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P342	If experiencing respiratory symptoms:
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P378
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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:
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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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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. 446286-61-9 ] {[proInfo.proName]}

Quality Control of [ 446286-61-9 ]

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[ 446286-61-9 ] Synthesis Path-Downstream 1~11

Related Functional Groups of [ 446286-61-9 ]

Bromides

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Pyrrolidines

Pyrimidines

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[ 446286-61-9 ]

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[ 446286-61-9 ]