[ CAS No. 97229-11-3 ] {[proInfo.proName]}

Name: 97229-11-3|4-Chloro-2-(methylsulfonyl)pyrimidine|98%
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SKU: A144270
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Quality Control of [ 97229-11-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 97229-11-3 ]

Product Details of [ 97229-11-3 ]

CAS No. :	97229-11-3	MDL No. :	MFCD09701372
Formula :	C₅H₅ClN₂O₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWVZLXTZQHILRC-UHFFFAOYSA-N
M.W :	192.62	Pubchem ID :	11148232
Synonyms :

Calculated chemistry of [ 97229-11-3 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.14
TPSA :	68.3 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.8 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	3.4 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.502 mg/ml ; 0.00261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Safety of [ 97229-11-3 ]

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 [ 97229-11-3 ]

* 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 [ 97229-11-3 ]
Downstream synthetic route of [ 97229-11-3 ]

[ 97229-11-3 ] Synthesis Path-Upstream 1~4

1
[ 97229-11-3 ]
[ 3993-78-0 ]

Yield	Reaction Conditions	Operation in experiment
100%	With aq. NH₃ In isopropyl alcohol	Example 48 2-Amino-4-Chloropyrimidine To a solution of 4-chloro-2-methanesulfonylpyrimidine (5 g, 26 mmol) in i-PrOH (20 ml) 20percent aq. NH₃ (20 ml) was added and the mixture stirred for 20 min. at room temperature. The mixture was extracted with CH₂Cl₂ four times and the organic solvent removed under vacuum. 2-Amino-4-chloropyrimidine (3.3 g, 100percent) was obtained as a white solid. ¹H-NMR (CDCl₃, 200 MHz) δ5.26 (br, 2H, NH₂), 6.67 (d, J5.2, 1H, H5), 8.17 (d, J5.2, 1H, H6). MS (CI, CH₄) m/z 132 (³⁷ClM+1, 33),131 (³⁷ClM⁺, 2), 130 (³⁵ClM+1, 87), 129 (³⁵ClM, 8), 97 (100), 94 (M-Cl, 53).

Reference： [1] Patent: US2004/58939, 2004, A1,

2
[ 49844-90-8 ]
[ 97229-11-3 ]

Yield	Reaction Conditions	Operation in experiment
85.7%	With ammonium heptamolybdate tetrahydrate; dihydrogen peroxide In ethanol at 0 - 20℃; Inert atmosphere	4-Chloro-2-methylpyrimidine (Compound 1) (7.25 mL, 62.3 mmol) and 95percent ethanol (100 mL) were added to a 250 mL single-necked flask with magnetic stirring, and the mixture was stirred and cooled to 0 ° C. Hydrogen peroxide (30percent, 14.4 mL, 187 mmol) of ammonium tetramohydrate tetrahydrate (2.18 g, 1.87 mmol) was slowly added dropwise, and the mixture was warmed to room temperature after stirring, and the reaction was stirred overnight under nitrogen.The organic solvent was evaporated under reduced pressure, and water (200 mL) was evaporated.Dry over anhydrous sodium sulfate, filter, concentrate,Silica gel column chromatography gave 10.2 g of a white solid.The yield was 85.7percent.

Reference： [1] Organic Letters, 2011, vol. 13, # 19, p. 5000 - 5003
[2] Journal of Organic Chemistry, 2003, vol. 68, # 13, p. 5388 - 5391
[3] Patent: CN108947974, 2018, A, . Location in patent: Paragraph 0122; 0125; 0127-0129
[4] Heterocycles, 1985, vol. 23, # 3, p. 611 - 616
[5] Journal of Medicinal Chemistry, 2007, vol. 50, # 6, p. 1146 - 1157
[6] Patent: WO2007/23105, 2007, A1, . Location in patent: Page/Page column 58
[7] Patent: US2005/203091, 2005, A1, . Location in patent: Page/Page column 58
[8] Patent: WO2018/92034, 2018, A1, . Location in patent: Paragraph 0076

3
[ 49844-90-8 ]
[ 64741-01-1 ]
[ 97229-11-3 ]

Reference： [1] Patent: US6297260, 2001, B1,

4
[ 5751-20-2 ]
[ 97229-11-3 ]

Reference： [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 6, p. 1146 - 1157
[2] Patent: WO2018/92034, 2018, A1,

[ 97229-11-3 ] Synthesis Path-Downstream 1~5

1
[ 49844-90-8 ]
[ 97229-11-3 ]

Yield	Reaction Conditions	Operation in experiment
85.7%	With ammonium heptamolybdate tetrahydrate; dihydrogen peroxide; In ethanol; at 0 - 20℃;Inert atmosphere;	4-Chloro-2-methylpyrimidine (Compound 1) (7.25 mL, 62.3 mmol) and 95% ethanol (100 mL) were added to a 250 mL single-necked flask with magnetic stirring, and the mixture was stirred and cooled to 0 C. Hydrogen peroxide (30%, 14.4 mL, 187 mmol) of ammonium tetramohydrate tetrahydrate (2.18 g, 1.87 mmol) was slowly added dropwise, and the mixture was warmed to room temperature after stirring, and the reaction was stirred overnight under nitrogen.The organic solvent was evaporated under reduced pressure, and water (200 mL) was evaporated.Dry over anhydrous sodium sulfate, filter, concentrate,Silica gel column chromatography gave 10.2 g of a white solid.The yield was 85.7%.
85.4%	With ammonium heptamolybdate tetrahydrate; dihydrogen peroxide; In methanol; for 2h;	A 35% hydrogen peroxide solution (90.7 g, 0.933 mol) and ammonium molybdatetetrahydrate (11.5 g, 0.01 mol) were added to a solution of 4-chloro-2-(methylthio)pyrimidine (50.0 g, 0.3 11 mol) in ethanol (250.0 mL). The reaction mixture was stirred for 2 hours and then extracted with dichloromethane (200.0 mL) and purified water (250.0 mL). The separated organic layer was washed with a 10% sodium sulfite solution and purified water and then concentrated under reduced pressure. The resulting residue was crystallized by adding isopropyl alcohol thereto. The resulting solid was filtered and then dried in vacuo to obtain 51.2 g of the titled compound. (Yield: 85.4%)1H-NMR(400MHz, DMSO) oe 9.05(d, 1H), 8.06(d, 1H), 3.42(s, 3H)
		Example 14: Synthesis of 6-(2-Chloro-phenoxy)-3-thiophen-2-yl-lH-pyrazolo[3,4-d]- pyrimidine; Step 1. Preparation of4-Chloro-2-methanesulfonyl-pyrimidine; 4-Chloro-2-methanesulfanyl-pyrimidine (15.0 g, 98.38 mmol) was dissolved in 220 mL MeOH and cooled to 00C. OXONE (potassium peroxymonosulfate, 97 g) dissolved in 350 mL was added, and the reaction mixture was stirred at 00C for two hours. Approximately 2/5 of the volume of the reaction mixture was then removed under reduced pressure, and 10% aqueous sodium bicarbonate was carefully added. The mixture was partitioned with 300 mL EtOAc and the organic phase was separated. The aqueous phase was washed twice with 200 mL of EtOAc, and the combined organic layers were washed with brine, dried over MgSO4, filtered, and evaporated under reduced pressure to yield 15.23 g of crude 4- chloro-2-methanesulfonyl-pyrimidine. Mass Spec. M+H = 193.

	With Oxone; In methanol; at 0℃; for 2h;	4-Chloro-2-methanesulfanyl-pyrimidine (15.0 g, 98.38 mmol) was dissolved in 220 mL MeOH and cooled to 0 C. OXONE (potassium peroxymonosulfate, 97 g) dissolved in 350 mL was added, and the reaction mixture was stirred at 0 C. for two hours. Approximately 2/5 of the volume of the reaction mixture was then removed under reduced pressure, and 10% aqueous sodium bicarbonate was carefully added. The mixture was partitioned with 300 mL EtOAc and the organic phase was separated. The aqueous phase was washed twice with 200 mL of EtOAc, and the combined organic layers were washed with brine, dried over MgSO4, filtered, and evaporated under reduced pressure to yield 15.23 g of crude 4-chloro-2-methanesulfonyl-pyrimidine. Mass Spec. M+H=193.
	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at -5 - 20℃; for 15.5h;	The crude compound 3 (3.52 mmol) obtained from the previous step was dissolved in DCM (14 ml) and cooled to -5 C. A solution of m-CPBA (1.214 gm) in DCM (14 ml) was added drop wise to the solution of compound 3 at -5C over a period of 30 min. After complete addition, the reaction mixture was allowed to stir at room temperature (RT) for 15 h. On appearance of the white precipitate, it was filtered and washed with cold DCM. The filtrate was washed with 10% K2CO3twice and was dried over anhydrous Na2S04. The solvent was removed to obtain compound 4 as an off-white solid.

Reference： [1]Organic Letters,2011,vol. 13,p. 5000 - 5003
[2]Journal of Organic Chemistry,2003,vol. 68,p. 5388 - 5391
[3]Patent: CN108947974,2018,A .Location in patent: Paragraph 0122; 0125; 0127-0129
[4]Patent: WO2019/22485,2019,A1 .Location in patent: Paragraph 85; 86; 87
[5]ACS Medicinal Chemistry Letters,2019,vol. 10,p. 1296 - 1301
[6]Heterocycles,1985,vol. 23,p. 611 - 616
[7]Journal of Medicinal Chemistry,2007,vol. 50,p. 1146 - 1157
[8]Patent: WO2007/23105,2007,A1 .Location in patent: Page/Page column 58
[9]Patent: US2005/203091,2005,A1 .Location in patent: Page/Page column 58
[10]Patent: WO2018/92034,2018,A1 .Location in patent: Paragraph 0076

2
[ 97229-11-3 ]
[ 183742-33-8 ]
4-(2-methanesulfonyl-pyrimidin-4-yl)-3-methoxycarbonylmethyl-piperazine-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate In acetonitrile at 35℃; for 18h;

Reference： [1]Davey, David D.; Adler, Marc; Arnaiz, Damian; Eagen, Keith; Erickson, Shawn; Guilford, William; Kenrick, Margaret; Morrissey, Michael M.; Ohlmeyer, Mike; Pan, Gonghua; Paradkar, Vidyadhar M.; Parkinson, John; Polokoff, Mark; Saionz, Kurt; Santos, Cecile; Subramanyam, Babu; Vergona, Ron; Wei, Robert G.; Whitlow, Marc; Ye, Bin; Zhao, Zuchun; Devlin, James J.; Phillips, Gary [Journal of Medicinal Chemistry, 2007, vol. 50, # 6, p. 1146 - 1157]

3
[ 97229-11-3 ]
[ 3993-78-0 ]

Yield	Reaction Conditions	Operation in experiment
100%	With aq. NH3; In isopropyl alcohol;	Example 48 2-Amino-4-Chloropyrimidine To a solution of 4-chloro-2-methanesulfonylpyrimidine (5 g, 26 mmol) in i-PrOH (20 ml) 20% aq. NH3 (20 ml) was added and the mixture stirred for 20 min. at room temperature. The mixture was extracted with CH2Cl2 four times and the organic solvent removed under vacuum. 2-Amino-4-chloropyrimidine (3.3 g, 100%) was obtained as a white solid. 1H-NMR (CDCl3, 200 MHz) delta5.26 (br, 2H, NH2), 6.67 (d, J5.2, 1H, H5), 8.17 (d, J5.2, 1H, H6). MS (CI, CH4) m/z 132 (37ClM+1, 33),131 (37ClM+, 2), 130 (35ClM+1, 87), 129 (35ClM, 8), 97 (100), 94 (M-Cl, 53).

Reference： [1]Patent: US2004/58939,2004,A1

4
[ 288-32-4 ]
[ 97229-11-3 ]
[ 183742-33-8 ]
methyl 1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-[(1,1-dimethylethoxy)carbonyl]-2-piperazineacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 4-chloro-2-methanesulfonylpyrimidine; 3-(methoxycarbonylmethyl)piperazine-1-carboxylic acid tert-butyl ester With potassium carbonate In acetonitrile at 60℃; for 24h; Inert atmosphere; Stage #2: 1H-imidazole In acetonitrile at 70℃; for 24h; Inert atmosphere;	1a.vi (vi) Preparation of compound 8 A mixture containing compounds 7 (0.241 g), 4 (0.175 g) and K2CO3(0.268 g) in acetonitrile (5 ml) was heated at 60 °C for 24 h under nitrogen atmosphere. Then imidazole (0.308 g) was added to the same reaction mixture and allowed to stir at 70 °C for additional 24 h under nitrogen atmosphere. After completion of the reaction, the solvent was removed under reduced pressure. The product was extracted with DCM. The DCM layer was washed with water for 3 times, dried over anhydrous Na2S04, concentrated under vacuum and was purified by column chromatography using silica and 2-4% of MeOH-DCM solvent mixture. The compound 8 was obtained as pale yellow viscous liquid.

Reference： [1]Current Patent Assignee: FUZHOU UNIVERSITY - WO2018/92034, 2018, A1 Location in patent: Paragraph 0079

5
[ 97229-11-3 ]
[ 56456-49-6 ]
4-chloro-2-[(4-chloro-2-fluorobenzyl)oxy]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
54%	With sodium hydride; In tetrahydrofuran; mineral oil; at -25 - 25℃; for 18.5h;	This reaction was carried out in two identical batches. A solution of (4-chloro-2- fluorophenyl)methanol (5.42 g, 33.8 mmol) in THF (60 ml_) was added drop-wise, over a period of 25 minutes, to a -25 C suspension of 4-chloro-2-(methylsulfonyl)pyrimidine (13.0 g, 67.5 mmol) and sodium hydride (60% dispersion in mineral oil; 2.43 g, 60.8 mmol) in THF (180 ml_). The reaction mixture was allowed to stir at room temperature (25 C) for 18 hours, whereupon the two batches were combined and concentrated in vacuo. The residue was diluted with saturated aqueous ammonium chloride solution (120 ml_) and extracted with EtOAc (3 x 100 ml_); the combined organic layers were dried over sodium sulfate, filtered, concentrated under reduced pressure, and purified via silica gel chromatography (Gradient: 0% to 6% EtOAc in petroleum ether), affording P8 as a white solid. Combined yield: 9.93 g, 36.4 mmol, 54%. LCMS m/z 272.7 (dichloro isotope pattern observed) [M+H]+. 1H NMR (400 MHz, Chloroform-d) 5 8.41 (d, 1 H), 7.48 (dd, 1 H), 7.17 - 7.10 (m, 2H), 7.02 (d, 1 H), 5.46 (s, 2H).

Reference： [1]Patent: WO2019/239371,2019,A1 .Location in patent: Page/Page column 62

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H200	Unstable explosive
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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. 97229-11-3 ] {[proInfo.proName]}

Quality Control of [ 97229-11-3 ]

Related Doc. of [ 97229-11-3 ]

Product Details of [ 97229-11-3 ]

Calculated chemistry of [ 97229-11-3 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 97229-11-3 ]

Application In Synthesis of [ 97229-11-3 ]

[ 97229-11-3 ] Synthesis Path-Upstream 1~4

[ 97229-11-3 ] Synthesis Path-Downstream 1~5

Related Functional Groups of [ 97229-11-3 ]

Chlorides

Sulfones

Related Parent Nucleus of [ 97229-11-3 ]

Pyrimidines

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[ 97229-11-3 ]

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[ 97229-11-3 ]