[ CAS No. 172889-27-9 ] {[proInfo.proName]}

Name: 172889-27-9|1-(tert-Butyl)-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine|98%
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SKU: A146866
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Quality Control of [ 172889-27-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 172889-27-9 ]

SDS Specification

Alternatived Products of [ 172889-27-9 ]

Product Details of [ 172889-27-9 ]

CAS No. :	172889-27-9	MDL No. :	MFCD01568210
Formula :	C₁₅H₁₆ClN₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBBRWFOVCUAONR-UHFFFAOYSA-N
M.W :	301.77	Pubchem ID :	4878
Synonyms :

Calculated chemistry of [ 172889-27-9 ]

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.74
TPSA :	69.62 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0295 mg/ml ; 0.0000977 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.15
Solubility :	0.0215 mg/ml ; 0.0000713 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.31
Solubility :	0.00146 mg/ml ; 0.00000485 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.64

Safety of [ 172889-27-9 ]

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 [ 172889-27-9 ]

* 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 [ 172889-27-9 ]

[ 172889-27-9 ] Synthesis Path-Downstream 1~13

1
[ 172889-27-9 ]
[ 956025-30-2 ]

Yield	Reaction Conditions	Operation in experiment
71.6%	With hydrogenchloride In diethyl ether; chloroform at 20℃; for 1h;	2.J l-re/-/-butyl-3-(4-chloro-phenyl)-lH-pyrazolo[3,4-d]pyrimidin-4-ylamine (100 mg, 0.33 mmol) was dissolved in 3 ml of anhydrous chloroform and ethereal HCI (IM solution, 0.4 ml, 0.4 mmol) was added. The solution was allowed to stand at ambient temperature for 1 hr. Upon partial evaporation of the solvent, a precipitate was formed that was separated by decantation and the residue washed with small amount of ether and dioxane to afford the title compound (80 mg, 71.6 %), LC/MS, API-ES, Pos, (M+H)+, parent ion for free base, 302.1.
	With hydrogenchloride In diethyl ether; chloroform at 20℃; for 1h;	17 l-7ert-butyl-3-(4-chloro-phenyl)-lH-pyrazolo[3,4-d]pyrimidrn-4-ylamine (100 mg, 0.33 mmol) was dissolved in 3 ml of anhydrous chloroform and ethereal HCl (IM solution, 0.4 ml, 0.4 mmol) was added. The solution was allowed to stand at ambient temperature for 1 hr. Upon partial evaporation of the solvent, a precipitate was formed that was separated by decantation and the residue washed with small amount of ether and dioxane to afford the title compound (80 mg, 0.24 mmol); LC/MS, API-ES, Pos, (M+H)+, parent ion for free base, 302.1.

Reference： [1]Current Patent Assignee: PFIZER INC - WO2007/126841, 2007, A2 Location in patent: Page/Page column 82
[2]Current Patent Assignee: PFIZER INC - WO2009/62118, 2009, A2 Location in patent: Page/Page column 180

2
[ 108-24-7 ]
[ 172889-27-9 ]
[ 303984-55-6 ]
[ 338391-72-3 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine at 70℃; for 1h;	48.A To the stirred suspension of l-tert-butyl-3 -(4-chloro-phenyl)- lH-pyrazolo [3,4- fiOpyrimidin-4-ylamine (302 mg, 1.0 mmol) in pyridine (5 ml) was added acetic anhydride (0.30 ml, 3.2 mmol), the mixture was heated in a sealed vial at 70 0C for 1 h (LCMS control), concentrated in vacuo, and purified by chromatography on silica gel (20 g, eluent hexanes - ethyl acetate 100:0 to 50:50) followed by trituration with acetonitrile to afford iV-[l-tert-Butyl-3- (4-chloro-phenyl)-lH-pyrazolo[3,4-(^pyrimidin-4-yl]-acetamide (Compound No. 2; 180 mg, 0.52 mmol) as an off-white solid, along with di-acylated by-product (Compound No. 97; 91 mg, 0.24 mmol).

Reference： [1]Current Patent Assignee: PFIZER INC - WO2009/62118, 2009, A2 Location in patent: Page/Page column 214-215

3
[ 4637-24-5 ]
[ 172889-27-9 ]
[ 1151650-90-6 ]

Yield	Reaction Conditions	Operation in experiment
	at 20℃;	42 l-ført-Butyl-3-(4-chlorophenyl)-lH-pyrazolo[3,4-d]pyrimidin-4-amine (150 mg, 0.50 mmol) was dissolved in 2 ml dimethylformamide dimethylacetal. The mixture was stirred at room temperature over night. The solvent was evaporated in vacuo and the product purified by column chromatography on silica gel (eluent; methylene chloride:methanol, 10: 1) to afford the product as a sticky solid. The material was treated with hexane in an ultrasonic bath. The product separated as a precipitate which was removed by filtration to afford the title compound (84 mg, 0.24 mmol); LC/MS, API-ES, Pos, (M+H)+, 357.3, 359.3.

Reference： [1]Current Patent Assignee: PFIZER INC - WO2009/62118, 2009, A2 Location in patent: Page/Page column 208

4
[ 124-63-0 ]
[ 172889-27-9 ]
[ 1151651-31-8 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: PP₂ With sodium hydride In N,N-dimethyl-formamide at 0℃; for 0.333333h; Stage #2: methanesulfonyl chloride In N,N-dimethyl-formamide at 20℃; for 1h;	51 To a stirred solution of l-tert-butyl-3-(4-chlorophenyl)-lH-pyrazolo[3,4-]pyrimidin-4- amine (100 mg, 0.33 mmol) in dimethylformamide (1.5 ml) was added sodium hydride (60 % in mineral oil, 40.0 mg, 0.85 mmol) at 0 °C. After stirring for 20 min, methanesulfonylchloride (80.0 mg, 0.66 mmol) was slowly added and the mixture stirred at ambient temperature for one hr. The reaction was quenched by addition of cold water and extracted with ethyl acetate. The combined organic layer was washed with water followed by brine, dried (anhydrous sodium sulfate) and concentrated in vacuo. The residue was purified by column chromatography on silica gel (methylene chloride-methanol gradient) to afford the title compound (65 mg, 0.17 mmol); LC/MS, API-ES, Pos, (M+H)+, 380.0, 382.0.

Reference： [1]Current Patent Assignee: PFIZER INC - WO2009/62118, 2009, A2 Location in patent: Page/Page column 219

5
[ 611-73-4 ]
[ 172889-27-9 ]
[ 1151652-51-5 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: Benzoylformic acid With HATU In N,N-dimethyl-formamide at 25℃; for 0.25h; Stage #2: PP₂ With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 25℃; for 16h;	68 To a dry, round bottom flask was added benzoylfomic acid (99 mg, 0.66 mmol), ηATU(252 mg, 0.66 mmol), and dimethylformamide (3 ml). This solution was stirred at 25 °C for 15 min, followed by addition of l-feτt-butyl-3 -(4-chloro-phenyl)- 1 H-pyrazolo [3,4-cf]pyrimidin-4- ylamine (lOOmg, 0.33 mmol) and DIEA (220 μL, 1.33 mmol). The resulting mixture was stirred at 25 0C for 16 hr. The crude material was purified via reverse phase preparative ηPLC-MS, concentrated, and triturated with acetonitrile to afford the title compound (17 mg, 0.04 mmol); LC/MS, API-ES, Pos, (M+H)+, 434.9, 436.9.

Reference： [1]Current Patent Assignee: PFIZER INC - WO2009/62118, 2009, A2 Location in patent: Page/Page column 232-233

6
[ 103-71-9 ]
[ 172889-27-9 ]
[ 1151650-88-2 ]

Yield	Reaction Conditions	Operation in experiment
	In 1,4-dioxane at 20℃;	41 A mixture of l-tert-butyl-3-(4-chlorophenyl)-lH-pyrazolo[3,4-J]pyrimidin-4-amine (100 mg, 0.33 mmol) and benzene isocyanate (39.5 mg, 0.33 mmol) in dioxane (2 ml) was stirred at room temperature overnight. The solvent was removed in vacuo and the residue triturated with acetone to afford the title compound (60 mg, 0.14 mmol); LC/MS, API-ES, Neg, (M-H)", 419.3, 421.2.

Reference： [1]Current Patent Assignee: PFIZER INC - WO2009/62118, 2009, A2 Location in patent: Page/Page column 207

7
[ 79-22-1 ]
[ 172889-27-9 ]
[ 1151651-51-2 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydride In N,N-dimethyl-formamide at 20℃; for 6h;	53 Sodium hydride (60 % in paraffin, 40.0 mg, 0.10 mmol) was added to a solution of l-tert- butyl-3-(4-chlorophenyl)-lH-pyrazolo[3,4-dimethylformamide (2 ml) followed by methyl chloroformate (0.06 ml, 0.80 mmol). The mixture was stirred at ambient temperature for 3 hr. Additional sodium hydride (20.0 mg, 0.50 mmol) and methyl chloroformate (0.03 ml, 0.40 mmol) were added and the mixture stirred for 3 hr. The mixture was diluted with water and the product extracted with ethyl acetate. The organic layer was dried over anhydrous sodium sulfate and solvent removed in vacuo. The residue was subjected to column chromatography (methylene chloride-methanol gradient) followed by preparative circular thin layer chromatography (Chromatotron) to afford the title compound (60 mg, 0.17 mmol); LC/MS, API-ES, Pos, (M+H)+, 360.1, 362.1.

Reference： [1]Current Patent Assignee: PFIZER INC - WO2009/62118, 2009, A2 Location in patent: Page/Page column 220-221

8
[ 556-61-6 ]
[ 172889-27-9 ]
[ 1151652-53-7 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: PP₂ With sodium hydride In 1,4-dioxane at 0℃; for 0.0833333h; Stage #2: methyl thioisocyanate In 1,4-dioxane at 20℃; for 0.5h;	69 l-tert-Butyl-3-(4-chloro-phenyl)-lH-pyrazolo[3,4-c/]pyrimidin-4-ylamine (100 mg, 0.33 mmol) was dissolved in anhydrous dioxane (5 ml) and solution stirred at 0 0C. Sodium hydride (60 % in paraffin oil, 15.8 mg, 0.4 mmol) was added and the solution stirred for 5 min. Methyl isothiocyanante (28.9 mg, 0.39 mmol) was added and the solution stirred at ambient temperature for 30 min. Water was added and the product extracted with methylene chloride. The organic layer was washed with water, dried (anhydrous sodium sulfate) and evaporated in vacuo. The residue was subjected to reverse phase preparative ηPLC (water-acetonitrile gradient, 0.05% formic acid, 80:20 to 10:90, 20 min, linear gradient; flow, 15 ml/min; column, Phenomenex Luna 5μ C18, 100 x 21.2 mm; UV 254 and 218 nm). The peek containing the desired material was pooled and solvent evaporated in vacuo to afford a residue that was crystallized from acetonitrile to afford the title compound (16 mg, 0.04 mmol); LC/MS, API-ES, Pos, (M+η)+, 375.0, 377.0.

Reference： [1]Current Patent Assignee: PFIZER INC - WO2009/62118, 2009, A2 Location in patent: Page/Page column 233

9
[ 178153-11-2 ]
[ 172889-27-9 ]
[ 1151651-58-9 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: PP₂ With sodium hydride In N,N-dimethyl-formamide at 20℃; for 0.0833333h; Stage #2: (S)-tetrahydrofuran-3-yl carbonochloridate With sodium hydride In N,N-dimethyl-formamide	57.B To a suspension of l-tert-butyl-3-(4-chlorophenyl)-lH"-pyrazolo[3,4-^/]pyrimidm-4- amine (150 mg, 0.50 mmol) in 5 ml dimethylformamide was added sodium hydride (60% in mineral oil, 40 mg, 1.00 mmol). The mixture was stirred for 5 min at ambient temperature and (S)-tetrahydrofuran-3-yl chloroformate was added. After stirring overn night, additional 3 equivalents of (iS)-tetrahydrofuran-3-yl chloroformate and 4 equivalents of sodium hydride were added and the mixture stirred for 24 hr. Water was added and the product extracted with ethyl acetate, dried (anhydrous sodium sulfate) and the solvent was removed in vacuo. The residue was purified by column chromatography on silica gel (eluent; methylene chloride:methanol, 100: 1) followed by preparative circular TLC (Chromatotron) to afford the title compound (20 mg, 0.05 mmol); LC/MS, API-ES, Neg, (M-H); 414.3, 416.1.

Reference： [1]Current Patent Assignee: PFIZER INC - WO2009/62118, 2009, A2 Location in patent: Page/Page column 224

10
[ 862728-60-7 ]
[ 172889-27-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: bromine / water / 2 h / 20 - 100 °C 2: tris(dibenzylideneacetone)dipalladium⁽⁰⁾ chloroform complex; caesium carbonate; 1,3,5,7-tetramethyl-8-phenyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane / toluene / 0.5 h / 100 °C / Microwave irradiation; Inert atmosphere

Reference： [1]Todorovic, Nick; Awuah, Emelia; Shakya, Tushar; Wright, Gerard D.; Capretta, Alfredo [Tetrahedron Letters, 2011, vol. 52, # 44, p. 5761 - 5763]

11
[ 862728-61-8 ]
[ 1679-18-1 ]
[ 172889-27-9 ]

Yield	Reaction Conditions	Operation in experiment
85%	With tris(dibenzylideneacetone)dipalladium⁽⁰⁾ chloroform complex; caesium carbonate; 1,3,5,7-tetramethyl-8-phenyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane In toluene at 100℃; for 0.5h; Microwave irradiation; Inert atmosphere;	General procedure for the preparation 1-(tert-butyl)-3-aryl-1H-pyrazolo[3,4-d]pyrimidin-4-amines (11, R₁ = aryl). 3-Bromo-1-(tert-butyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine (10, 0.050 g, 0.19 mmol), the arylboronic acid (0.28 mmol), Cs2CO3 (0.91 g, 0.28 mmol), Pd2(dba)3 (0.0040 g, 0.0040 mmol) and PA-Ph (0.0020 g, 0.0070 mmol) were combined in toluene (1 ml) under an Ar atmosphere. The reaction was heated in a microwave at 100 °C for 30 min. and purified via silica gel column chromatography using 20 % EtOAc in hexane as the eluent. 1-(tert-Butyl)-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine (11, Table 2, entry 1). Using the above protocol and p-chlorophenylboronic acid (0.028 g) allowed for the preparation of the product (isolated as a white solid) in 85 % yield, (0.048 g, 0.16 mmol). The compound showed: 1H NMR (200 MHz, CDCl3): δ 8.38 (s, 1 H), 7.63 (d, J = 8.4 Hz, 2 H), 7.49, (d, J = 8.4 Hz, 2 H), 5.75 (b, 2 H), 1.82 (s, 9 H); 13C NMR (50 MHz, CDCl3) δ 157.8, 154.3, 141.1, 135.2, 132.3, 130.0, 129.6, 128.1, 99.7, 60.8, 29.3; HRMS (CI) calcd for C15H16ClN5 (M) 301.1076, found 301.1084.

Reference： [1]Todorovic, Nick; Awuah, Emelia; Shakya, Tushar; Wright, Gerard D.; Capretta, Alfredo [Tetrahedron Letters, 2011, vol. 52, # 44, p. 5761 - 5763]

12
[ 158001-28-6 ]
PP₂ [ No CAS ]

Reference： [1]Tetrahedron Letters,2011,vol. 52,p. 5761 - 5763

13
[ 172889-27-9 ]
[ 42754-70-1 ]

Yield	Reaction Conditions	Operation in experiment
92%	With hydrogenchloride; formic acid In water for 0.5h; Reflux;	General procedure for the preparation of 3-aryl-1H-pyrazolo[3,4-d]pyrimidin-4-amines (12, R₁ = aryl). The 1-tert-butyl-3-aryl-1H-pyrazolo[3,4-d]pyrimidin-4-amine (11, 0.093 mmol) was added to a mixture of formic acid (1 ml) and hydrochloric acid (0.1 ml). The resulting mixture was refluxed for 30 min. The reaction mixture was concentrated by evaporation of the solvent under a reduced pressure and purified via silica gel column chromatography using EtOAc as the eluent. 3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine (12, Table 2, entry 1). Using the protocol above and 1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine (0.028 g) allowed for the preparation of the product (isolated as a white powder) in 92% yield (0.021 g, 0.086 mmol). The compound showed: 1H NMR (600 MHz, DMSO-d6): δ 13.65 (s, 1H), 8.41 (s, 1 H), 7.63 (d, J = 8.4 Hz, 2 H), 7.53 (d, J = 8.4 Hz, 2 H), 5.87 (b, 2 H), 4.10 (s, 3 H); 13C NMR (150 MHz, DMSO-d6): δ 158.1, 156.2, 155.8, 143.3, 133.2, 132.2, 130.0, 129.1, 96.9; HRMS (CI) calcd for C11H8ClN5 (M) 245.0467, found 245.0462.

Reference： [1]Todorovic, Nick; Awuah, Emelia; Shakya, Tushar; Wright, Gerard D.; Capretta, Alfredo [Tetrahedron Letters, 2011, vol. 52, # 44, p. 5761 - 5763]

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Disposal
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
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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. 172889-27-9 ] {[proInfo.proName]}

Quality Control of [ 172889-27-9 ]

Related Doc. of [ 172889-27-9 ]

Product Details of [ 172889-27-9 ]

Calculated chemistry of [ 172889-27-9 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 172889-27-9 ]

Application In Synthesis of [ 172889-27-9 ]

[ 172889-27-9 ] Synthesis Path-Downstream 1~13

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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