[ CAS No. 1201438-56-3 ] {[proInfo.proName]}

Name: 1201438-56-3|(S)-3-(1-((9H-Purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one|98%
Brand: Ambeed
SKU: A270608
Price: 19.0 USD
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2D 3D

Structure of 1201438-56-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1201438-56-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1201438-56-3 ]

SDS Specification

Alternatived Products of [ 1201438-56-3 ]

Product Details of [ 1201438-56-3 ]

CAS No. :	1201438-56-3	MDL No. :	MFCD15144635
Formula :	C₂₂H₁₇ClN₆O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJVQHLPISAIATJ-ZDUSSCGKSA-N
M.W :	416.86	Pubchem ID :	50905713
Synonyms :	IPI-145;INK1197	Chemical Name :	(S)-3-(1-((9H-Purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one

Calculated chemistry of [ 1201438-56-3 ]

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.09
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.4
TPSA :	88.49 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	4.1
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00182 mg/ml ; 0.00000436 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.000904 mg/ml ; 0.00000217 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.6
Solubility :	0.00000106 mg/ml ; 0.0000000025 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.57

Safety of [ 1201438-56-3 ]

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 [ 1201438-56-3 ]

* 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 [ 1201438-56-3 ]
Downstream synthetic route of [ 1201438-56-3 ]

[ 1201438-56-3 ] Synthesis Path-Upstream 1~9

1
[ 1350643-73-0 ]
[ 1201438-56-3 ]

Yield	Reaction Conditions	Operation in experiment
93.5%	Stage #1: With hydrogenchloride In ethanol; water at 22 - 35℃; for 1.5 h; Stage #2: With ammonium hydroxide In ethanol; water	The intermediate (Compound 10) (200 g) was slurried in an ethanol (900 mL; 4.5 vol)/water (300 mL; 1.5 vol) mixture at 22° C. followed by addition of conc. HCl (300 mL; 1.5 vol) and holding for one and half hours at 25-35° C. Addition of HCl resulted in complete dissolution of all solids producing a dark brown solution. Ammonium hydroxide (260 mL) was added adjusting the pH to 8-9. Product seeds of polymorph Form C (0.5 g) (Form A seeds can also be used) were then added and the batch which was held for ten minutes followed by addition of water (3 L; 15 vol) over two hours resulting in crystallization of the product. The batch was held for 3.5 hours at 20-25° C. and then filtered. The cake was washed with water (1 L; 5 vol) followed by heptane (800 mL; 4 vol) and vacuum dried at 52° C. for 23 hours to give 155.5 g (93.5percent) of product with 99.6percent (AUC) purity and 93.8percent ee (chiral HPLC).

Reference： [1] Patent: US2012/184568, 2012, A1, . Location in patent: Page/Page column 83-84
[2] Patent: WO2011/146882, 2011, A1, . Location in patent: Page/Page column 119-120

2
[ 21327-86-6 ]
[ 1201438-56-3 ]

Reference： [1] Patent: WO2011/146882, 2011, A1,
[2] Patent: US2012/184568, 2012, A1,
[3] Patent: US2012/184568, 2012, A1,

3
[ 62-53-3 ]
[ 1201438-56-3 ]

Reference： [1] Patent: WO2011/146882, 2011, A1,

4
[ 1386861-46-6 ]
[ 1201438-56-3 ]

Reference： [1] Patent: WO2011/146882, 2011, A1,
[2] Patent: US2012/184568, 2012, A1,
[3] Patent: US2012/184568, 2012, A1,

5
[ 89894-44-0 ]
[ 1201438-56-3 ]

Reference： [1] Patent: US2012/184568, 2012, A1,
[2] Patent: US2012/184568, 2012, A1,

6
[ 1386861-47-7 ]
[ 1201438-56-3 ]

Reference： [1] Patent: US2012/184568, 2012, A1,
[2] Patent: US2012/184568, 2012, A1,

7
[ 1350643-72-9 ]
[ 1201438-56-3 ]

Reference： [1] Patent: WO2011/146882, 2011, A1,

8
[ 87-42-3 ]
[ 1201438-56-3 ]

Reference： [1] Patent: US2012/184568, 2012, A1,

9
[ 1350643-72-9 ]
[ 7306-68-5 ]
[ 1201438-56-3 ]

Reference： [1] Patent: US2012/184568, 2012, A1,

[ 1201438-56-3 ] Synthesis Path-Downstream 1~18

1
[ 123-75-1 ]
[ 1201438-56-3 ]
[ 1350643-09-2 ]

Yield	Reaction Conditions	Operation in experiment
	In 1,4-dioxane; at 135℃; for 17.0h;in a sealed tube;	To a solution of (S)-3-(l-((9H-purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-l(2H)-one(3) (100 mg, 0.24 mmol) in 1,4-dioxane (3 mL) in a sealed tube, pyrrolidine (1.25 mL, excess amount) was added and the resulting mixture was stirred at 135 C for 17 h. The mixture was allowed to cool to RT, partitioned between ethyl acetate and water. The organic layer was washed with brine, dried over Na2S04 and filtered. The filtrate was concentrated in vacuo and the residue was purified by ISCO (silica gel cartridge, 0-10% MeOH-DCM) to afford the product, (S)-3-(l-((9H-purin-6-yl)amino)ethyl)-2-phenyl-8-(pyrrolidin-l-yl)isoquinolin-l(2H)-one (4) as an off-white solid. ESI-MS m/z: 452.2 [M +H]+.

Reference： [1]Patent: WO2011/146882,2011,A1 .Location in patent: Page/Page column 121-122

2
[ 1201438-56-3 ]
[ 7486-35-3 ]
[ 1350643-13-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate; catacxium A;palladium diacetate; In 1-methyl-pyrrolidin-2-one; at 160℃; for 1.0h;Inert atmosphere;	Isoquinolinone 8 was prepared from compound 3 according to the following procedure:[00423] (S)-3-(l-((9H-purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-l(2H)-one (3) (417 mg, 1.0 mmol) and tributyl(vinyl)tin (0.58 mL, 2.0 mmol) were dissolved in anhydrous NMP (10 mL) and the resulting solution was degassed and back-filled with argon (two cycles). To this mixture, Na2C03 (212 mg, 2.0 mmol), Pd(OAc)2 (45 mg, 0.2 mmol) and di-(l-adamantyl)-n-butylphosphine (215 mg, 0.6 mmol) were added sequentially. The resulting mixture was degassed and back-filled with argon (two cycles) and then stirred at 160 C under argon for 1 h. The reaction mixture was allowed to cool to RT and then partitioned between water and ethyl acetate. The organic layer was separated and the aqueous layer was extracted with ethyl acetate. The combined organic layers were washed with brine, dried over Na2SC>4 and filtered. The filtrate was concentrated in vacuo and the residue was purified by ISCO (silica gel cartridge, 0-10% MeOH-DCM) to afford the product, (S)-3-(l-((9H-purin-6-yl)amino)ethyl)-2-phenyl-8- vinylisoquinolin-l(2H)-one (8) as an off- while solid. ESI-MS m/z: 409.2 [M+H]+.

Reference： [1]Patent: WO2011/146882,2011,A1 .Location in patent: Page/Page column 123-124

3
[ 109-01-3 ]
[ 1201438-56-3 ]
[ 1350643-10-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate; catacxium A;palladium diacetate; In 1-methyl-pyrrolidin-2-one; at 160℃; for 16.0h;Inert atmosphere;	Example 2[00417] Isoquinolinone 5 was prepared from compound 3 according to the following procedure:[00418] (S)-3-(l-((9H-purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-l(2H)-one (3) (200 mg, 0.48 mmol) and 1 -methylpiperazine (0.267 mL, 2.4 mmol) were dissolved in anhydrous NMP (8 mL) and the resulting solution was degassed and back-filled with argon (two cycles). To this mixture, Na2C03 (102 mg, 0.96 mmol), Pd(OAc)2 (11 mg, 0.048 mmol) and di-(l-adamantyl)-n-butylphosphine (52 mg, 0.144 mmol) were added sequentially. The resulting mixture was degassed and back-filled with argon (two cycles) and then stirred at 160 C under argon for 16 h. The reaction mixture was allowed to cool to RT and then partitioned between water and ethyl acetate. The organic layers were separated and the aqueous layer was extracted with ethyl acetate. The combined organic layers were washed with brine, dried over Na2S04 and filtered. The filtrate was concentrated in vacuo and the residue was purified by ISCO (silica gel cartridge, 0-10% MeOH-DCM with 0.1 % TEA) to afford the product, (S)-3-(l-((9H-purin-6-yl)amino)ethyl)- 8-(4-methylpiperazin-l-yl)-2-phenylisoquinolin-l(2H)-one (5) as a yellowish solid. ESI-MS m/z: 481.2 [M +H]+.

Reference： [1]Patent: WO2011/146882,2011,A1 .Location in patent: Page/Page column 122

4
[ 62-53-3 ]
[ 1201438-56-3 ]

Reference： [1]Patent: WO2011/146882,2011,A1

5
[ 21327-86-6 ]
[ 1201438-56-3 ]

Reference： [1]Patent: WO2011/146882,2011,A1
[2]Patent: US2012/184568,2012,A1
[3]Patent: US2012/184568,2012,A1

6
1H-pyrazole-4-boronic acid [ No CAS ]
[ 1201438-56-3 ]
[ 1350643-11-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate; catacxium A;palladium diacetate; In 1-methyl-pyrrolidin-2-one; at 160℃; for 3.0h;Inert atmosphere;	Example 3[00419] Isoquinolinone 6 was prepared from compound 3 by coupling with lH-pyrazole-4-boronic acid using the following procedure:[00420] (S)-3-(l-((9H-purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-l(2H)-one (3) (200 mg, 0.48 mmol) and lH-pyrazole-4-boronic acid (108 mg, 0.96 mmol) were dissolved in anhydrous NMP (8 mL) and the resulting solution was degassed and back-filled with argon (two cycles). To this mixture, Na2C(¾ (152 mg, 1.44 mmol), Pd(OAc)2 (22 mg, 0.096 mmol) and di-(l-adamantyl)-n-butylphosphine (104 mg, 0.288 mmol) were added sequentially. The resulting mixture was degassed and back-filled with argon (two cycles) and then stirred at 160 C under argon for 3 h. The reaction mixture was allowed to cool to RT and then partitioned between water and ethyl acetate. The organic layer was separated and the aqueous layer was extracted with ethyl acetate. The combined organic layers were washed with brine, dried over Na2S04 and filtered. The filtrate was concentrated in vacuo and the residue was triturated with Et20 to afford the product, (S)-3-(l-((9H-purin-6-yl)amino)ethyl)-2-phenyl-8-(lH-pyrazol-3-yl)isoquinolin-l(2H)-one (6) as a yellowish solid. ESI-MS m/z: 449.2 [M+H]+.

Reference： [1]Patent: WO2011/146882,2011,A1 .Location in patent: Page/Page column 122-123

7
[ 1350643-72-9 ]
[ 1201438-56-3 ]

Reference： [1]Patent: WO2011/146882,2011,A1

8
[ 1350643-73-0 ]
[ 1201438-56-3 ]

Yield	Reaction Conditions	Operation in experiment
93.5%		The intermediate (Compound 10) (200 g) was slurried in an ethanol (900 mL; 4.5 vol)/water (300 mL; 1.5 vol) mixture at 22 C. followed by addition of conc. HCl (300 mL; 1.5 vol) and holding for one and half hours at 25-35 C. Addition of HCl resulted in complete dissolution of all solids producing a dark brown solution. Ammonium hydroxide (260 mL) was added adjusting the pH to 8-9. Product seeds of polymorph Form C (0.5 g) (Form A seeds can also be used) were then added and the batch which was held for ten minutes followed by addition of water (3 L; 15 vol) over two hours resulting in crystallization of the product. The batch was held for 3.5 hours at 20-25 C. and then filtered. The cake was washed with water (1 L; 5 vol) followed by heptane (800 mL; 4 vol) and vacuum dried at 52 C. for 23 hours to give 155.5 g (93.5%) of product with 99.6% (AUC) purity and 93.8% ee (chiral HPLC).
		Isoquinolinone 4 was prepared from compound 1 through a 3-step sequence. Compound 1 was prepared using Method I and was then converted to 2 by coupling with A-2 according to Method L. Compound 2 was converted to compound 3 according to Method M. Method M[00409] A mixture of tetrahydro-2H-pyran-intermediate (M-l) in ethanol (4 vol)/water (2 vol) followed by addition of cone. HC1 solution (2 vol) is stirred at RT for 1 h. The resulting mixture is diluted with cold water, neutralized with saturated aqueous NaHC03 to adjust the pH to 8-9 and then extracted with DCM (20 vol x 3). The combined organic layers are washed with brine, dried over Na2SC>4 and filtered. The filtrate is concentrated in vacuo. The resultant residue is suspended in petroleum ether with ultrasonic vibration for 5 min. The solid is collected by filtration and dried in vacuo to afford the product (M-2).

Reference： [1]Patent: US2012/184568,2012,A1 .Location in patent: Page/Page column 83-84
[2]Patent: WO2011/146882,2011,A1 .Location in patent: Page/Page column 119-120

9
[ 1386861-46-6 ]
[ 1201438-56-3 ]

Reference： [1]Patent: WO2011/146882,2011,A1
[2]Patent: US2012/184568,2012,A1
[3]Patent: US2012/184568,2012,A1

10
[ 1201438-56-3 ]
[ 1350643-63-8 ]

Reference： [1]Patent: WO2011/146882,2011,A1

11
[ 1201438-56-3 ]
[ 1350643-17-2 ]

Reference： [1]Patent: WO2011/146882,2011,A1

12
[ 1201438-56-3 ]
[ 1350643-14-9 ]

Reference： [1]Patent: WO2011/146882,2011,A1

13
[ 1350643-72-9 ]
[ 7306-68-5 ]
[ 1201438-56-3 ]

Reference： [1]Patent: US2012/184568,2012,A1

14
[ 89894-44-0 ]
[ 1201438-56-3 ]

Reference： [1]Patent: US2012/184568,2012,A1
[2]Patent: US2012/184568,2012,A1

15
[ 87-42-3 ]
[ 1201438-56-3 ]

Reference： [1]Patent: US2012/184568,2012,A1

16
[ 1386861-47-7 ]
[ 1201438-56-3 ]

Reference： [1]Patent: US2012/184568,2012,A1
[2]Patent: US2012/184568,2012,A1

17
(S)-3-(1-aminoethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one trifluoroacetate [ No CAS ]
[ 1201438-56-3 ]

Reference： [1]Patent: US2012/184568,2012,A1

18
[ 87-88-7 ]
[ 1201438-56-3 ]
C₂₂H₁₇ClN₆O*C₆H₂Cl₂O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol at 25℃; for 0.5h;	2.4. Synthesis of the solid complex The CTC of DUV with CLA was synthesized by mixing 10-mL ofsolutions containing 41.69 mg (0.1 mmol) of DUV and 20.9 mg(0.1 mmol) of CLA in methanol. The mixture solution was allowedto proceed with a continuously magnetic stirring for 30 min atroom temperature (25 ± 2 C). Then, the reaction solution was bubbledwith helium gas to evaporate the solvent, and the obtainedresidue was dried in a vacuum desiccator over anhydrous calcium chloride. The dried residue was subjected to analysis by FT-IR and1H NMR spectroscopy.

Reference： [1]Almehizia, Abdulrahman A.; Alzoman, Nourah Z.; Darwish, Hany W.; Darwish, Ibrahim A.; Khalil, Nasr Y.; Sayed, Ahmed Y. [Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, vol. 264]

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Code	Phrase
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P321
P322
P330	Rinse mouth.
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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.
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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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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. 1201438-56-3 ] {[proInfo.proName]}

Quality Control of [ 1201438-56-3 ]

Related Doc. of [ 1201438-56-3 ]

Product Details of [ 1201438-56-3 ]

Calculated chemistry of [ 1201438-56-3 ]

Physicochemical Properties

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Druglikeness

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Medicinal Chemistry

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Application In Synthesis of [ 1201438-56-3 ]

[ 1201438-56-3 ] Synthesis Path-Upstream 1~9

[ 1201438-56-3 ] Synthesis Path-Downstream 1~18

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