[ CAS No. 845618-08-8 ] {[proInfo.proName]}

Name: 845618-08-8|5-Chloro-2-(trifluoromethyl)pyrimidine|95%
Brand: Ambeed
SKU: A619346
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Quality Control of [ 845618-08-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 845618-08-8 ]

SDS Specification

Alternatived Products of [ 845618-08-8 ]

Product Details of [ 845618-08-8 ]

CAS No. :	845618-08-8	MDL No. :	MFCD09754045
Formula :	C₅H₂ClF₃N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXCKWZRZRRBNMX-UHFFFAOYSA-N
M.W :	182.53	Pubchem ID :	33697960
Synonyms :

Calculated chemistry of [ 845618-08-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.04
TPSA :	25.78 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.707 mg/ml ; 0.00387 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	2.25 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.128 mg/ml ; 0.0007 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Safety of [ 845618-08-8 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 845618-08-8 ]

* 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 [ 845618-08-8 ]

[ 845618-08-8 ] Synthesis Path-Downstream 1~9

1
vinamidinium hexafluorophosphate [ No CAS ]
trifluoroacetamidine [ No CAS ]
[ 845618-08-8 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine In acetonitrile at 20℃; for 4h;	28.B A solution of 4.70 g (85% purity, 35.65 mmol) of trifluoroacetamidine and 10.93 g (35.65 mmol) of ((Z)-2-chloro-3-dimethylamino-allylidene)-dimethyl-ammonium; hexafluoro phosphate [Davies, Ian W.; Marcoux, Jean-Francois; Wu, Jimmy; Palucki, Michael; Corley, Edward G.; Robbins, Michael A.; Tsou, Nancy, Ball, Richard G.; Dormer, Peter; Larsen, Robert D.; Reider, Paul J, Journal of Organic Chemistry 2000, 65(15), 4571-4574] in 70 ml acetonitrile was treated with 4.33 ml (42.78 mol) of triethylamine and stirred for 4 h at room temperature. The reaction was poured into 250 ml of water and extracted with ether (three times). The organic phases were washed with water (two times), dried (Na2SO4) and carefully evaporated to give 3.66 g of the title compound as an orange volatile liquid. MS: 182.0 (M, 1Cl)+.

Reference： [1]Current Patent Assignee: ROCHE HOLDING AG - US2006/4091, 2006, A1 Location in patent: Page/Page column 29

2
[ 845618-08-8 ]
[ 57260-71-6 ]
[ 845618-09-9 ]

Yield	Reaction Conditions	Operation in experiment
120 mg	In ISOPROPYLAMIDE at 180℃; for 0.333333h; Microwave irradiation;

Reference： [1]Pinard, Emmanuel; Alanine, Alexander; Alberati, Daniela; Bender, Markus; Borroni, Edilio; Bourdeaux, Patrick; Brom, Virginie; Burner, Serge; Fischer, Holger; Hainzl, Dominik; Halm, Remy; Hauser, Nicole; Jolidon, Synese; Lengyel, Judith; Marty, Hans-Peter; Meyer, Thierry; Moreau, Jean-Luc; Mory, Roland; Narquizian, Robert; Nettekoven, Mathias; Norcross, Roger D.; Puellmann, Bernd; Schmid, Philipp; Schmitt, Sebastien; Stalder, Henri; Wermuth, Roger; Wettstein, Joseph G.; Zimmerli, Daniel [Journal of Medicinal Chemistry, 2010, vol. 53, # 12, p. 4603 - 4614]

3
trifluoroacetamidine [ No CAS ]
(Z)-N-(2-chloro-3-(dimethylamino)allylidene)-N-methylmethanaminium hexafluorophosphate [ No CAS ]
[ 845618-08-8 ]

Yield	Reaction Conditions	Operation in experiment
36%	With triethylamine In acetonitrile at 20℃; for 5h;

4
[ 874676-81-0 ]
Cu⁽²⁺⁾*2C₂F₃O₄S^(1-) [ No CAS ]
[ 845618-08-8 ]

Reference： [1]RSC Advances,2016,vol. 6,p. 50250 - 50254

5
[ 845618-08-8 ]
3-(piperidin-4-yl)-1H-pyrazol-5-amine dihydrochloride [ No CAS ]
3-{1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl}-1H-pyrazol-5-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
52%	Stage #1: 3-(piperidin-4-yl)-1H-pyrazol-5-amine dihydrochloride With 1,8-diazabicyclo[5.4.0]undec-7-ene In dimethyl sulfoxide at 20℃; for 0.166667h; Stage #2: 5-chloro-2-(trifluoromethyl)pyrimidine In dimethyl sulfoxide at 80℃; for 5h;	94 3- {1- [2- (trifluoromethyl) pyrimidin-5-yl] piperidin-4-yl}-lH-pyrazol-5-amine General procedure: Produced in Reference Example 33 3- (piperidin-4-yl)-lH-pyrazol-5-amine hydrochloride (0.400 g, 1.67 mmol) in dimethyl sulfoxide (4 mL) suspension of 1,8 - diazabicyclo [5.4.0] -7-undecene (0.750mL, 5.02mmol) was added, and the mixture was stirred for 10 minutes at room temperature.Then, 3,6-dichloro pyridazine (0.249 g, 1.67 mmol) and the mixture was stirred for 4 hours at 1 hour, 60 ° C. at room temperature.After cooling to room temperature, water was added to the reaction mixture, and the mixture was extracted with ethyl acetate.The resulting organic layer was washed with saturated brine, dried over anhydrous sodium sulfate, under reduced pressure, and the solvent was evaporated.The obtained residue was purified by silica gel column chromatography to obtain [eluent: ethyl acetate / methanol = 95 / 5-90 / 10 (gradient) to give the title compound (71% 0.330 g, yield) It was. nstead of 3,6-dichloro-pyridazine, 5-chloro-2- (trifluoromethyl) pyrimidine (310 mg, 1.70 mmol) using, the reaction was carried out in the same manner 80 ° C. manner to that described in Reference Example 34 the title compound (273 mg, yield: 52%) was obtained

Reference： [1]Current Patent Assignee: DAIICHI SANKYO COMPANY, LIMITED - JP2015/113323, 2015, A Location in patent: Paragraph 0204 - 0206; 0577 - 0579

6
[ 845618-08-8 ]
C₂₅H₂₅F₃N₄O₂ [ No CAS ]
C₃₀H₂₆F₆N₆O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 1,8-diazabicyclo[5.4.0]undec-7-ene In dimethyl sulfoxide at 70℃; for 18h;	12 [0242] 5-Chloro-2-(trifluoromethyl)pyrimidine (30 mg, 0.16 mmol) and 1,8-diazabicyclo[5.4.0]-7-undecene (0.050 mL,0.33 mmol) were added to a solution of the synthesis intermediate obtained by the procedures described above in DMSO(3 mL), and the mixture was stirred at 70°C for 18 hours. To the reaction solution, water was added, followed by extractionwith ethyl acetate three times. The organic layer was washed with brine and dried over anhydrous magnesium sulfate,and the solvent was distilled off under reduced pressure. The obtained residue was purified by silica gel column chromatography[elute: hexane/ethyl acetate = 80/20 - 0/100] to obtain a protected form of diphenylmethyl.

Reference： [1]Current Patent Assignee: DAIICHI SANKYO COMPANY, LIMITED - EP3081566, 2016, A1 Location in patent: Paragraph 0242

7
[ 845618-08-8 ]
C₂₅H₂₅F₃N₄O₂ [ No CAS ]
C₃₀H₂₆F₆N₆O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 1,8-diazabicyclo[5.4.0]undec-7-ene In dimethyl sulfoxide at 70℃; for 18h;	21 [0279] 5-Chloro-2-(trifluoromethyl)pyrimidine (0.37 mL, 2.0 mmol) and DBU (0.62 mL, 4.2 mmol) were added to asolution of the obtained residue in DMSO (30 mL), and the mixture was stirred at 70°C for 18 hours. The reaction solutionwas diluted with ethyl acetate, washed with water and brine in this order, and dried over anhydrous sodium sulfate, andthe solvent was distilled off under reduced pressure. The obtained residue was purified by silica gel column chromatography[elute: hexane/ethyl acetate = 95/5 - 50/50 (gradient)] to obtain a synthesis intermediate.

Reference： [1]Current Patent Assignee: DAIICHI SANKYO COMPANY, LIMITED - EP3081566, 2016, A1 Location in patent: Paragraph 0279

8
[ 845618-08-8 ]
methyl 1,1-dimethyl-2,3-dihydro-1H-isoindole-4-carboxylate [ No CAS ]
C₁₇H₁₆F₃N₃O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With chloro(2-dicyclohexylphosphino-2’,6’-diisopropoxy-1,1’-biphenyl)[2-(2’-amino-1,1‘-biphenyl)]palladium(II) 2nd generation; caesium carbonate; ruphos In toluene at 110℃; for 12h;	Methyl 1,1-dimethyl-2-(5-(trifluoromethyl)pyrazin-2-yl)isoindoline-4-carboxylate (31) General procedure: A mixture of methyl 1,1-dimethyl-2,3-dihydro-1H-isoindole-4-carboxylate (100 mg, 0.49 mmol), 2-chloro-5-(trifluoromethyl)pyrazine (180 mg, 0.99 mmol), 2nd Generation RuPhos precatalyst (38 mg, 0.05 mmol), RuPhos (23 mg, 0.05 mmol) and cesium carbonate (477 mg, 1.46 mmol) in toluene (3 mL) was stirred for 12 h at 110 °C. The reaction mixture was cooled to room temperature, poured into water (50 mL), and extracted with ethyl acetate (3 x 50 mL). The combined organic layers were dried over anhydrous sodium sulfate, filtered, and concentrated under vacuum. The crude product was purified by silica gel chromatography (eluting with 1:5 ethyl acetate/petroleum ether) to afford methyl 1,1-dimethyl-2-(5-(trifluoromethyl)pyrazin-2-yl)isoindoline-4-carboxylate (150 mg, 88%) as a yellow solid.

Reference： [1]Martin, Matthew W.; Lee, Jennifer Y.; Lancia, David R.; Ng, Pui Yee; Han, Bingsong; Thomason, Jennifer R.; Lynes, Maureen S.; Marshall, C. Gary; Conti, Chiara; Collis, Alan; Morales, Monica Alvarez; Doshi, Kshama; Rudnitskaya, Aleksandra; Yao, Lili; Zheng, Xiaozhang [Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 12, p. 2143 - 2147]

9
[ 845618-08-8 ]
tert-butyl (+)-4-[cis-1-(diphenylmethyl)-5-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate [ No CAS ]
C₃₀H₂₆F₆N₆O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: tert-butyl (+)-4-[cis-1-(diphenylmethyl)-5-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate With chloro-trimethyl-silane; sodium iodide In dichloromethane; acetonitrile at 20℃; for 2h; Stage #2: 5-chloro-2-(trifluoromethyl)pyrimidine With 1,8-diazabicyclo[5.4.0]undec-7-ene In dimethyl sulfoxide at 70℃; for 18h;	6.4 (4) (+)-cis-5-Hydroxy-4-(trifluoromethyl)-3-{ 1 -[2- (trifluoromethyl)pyrimidin-5-yl]piperidin-4-yl}-1 ,4, 5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one Chlorotrimethylsilane (0.31 mE, 2.5 mmol) and sodium iodide (0.31 g, 2.1 mmol) were added to a mixed solution of tert-butyl (+)-4-[cis- 1 -(diphenylmethyl)-5-hy- droxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-1 Hpyrazolo[3,4-b]pyridin-3-yl]piperidine-1 -carboxylate (0.52 g, 0.91 mmol) produced in (3) in dichloromethane (25 mE) and acetonitrile (10 mE), and the mixture was stirred at room temperature for 2 hours. The solvent in the reaction solution was distilled off under reduced pressure, and the residue was separated into organic and aqueous layers by the addition of a saturated sodium bicarbonate aqueous solution and ethyl acetate. The obtained organic layer was washed with brine and dried over anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure. 5-Chloro-2-(trifluoromethyl)pyrimidine (0.37 mE,2.0 mmol) and DBU (0.62 mE, 4.2 mmol) were added to a solution of the obtained residue in DM50 (30 mE), and the mixture was stirred at 70° C. for 18 hours. The reaction solution was diluted with ethyl acetate, washed with water and brine in this order, and dried over anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure. The obtained residue was purified by silica gel colunm chromatography [elute: hexane/ethyl acetate=95/5- 50/50 (gradient)] to obtain a synthesis intermediate.

Reference： [1]Current Patent Assignee: DAIICHI SANKYO COMPANY, LIMITED - US2018/170926, 2018, A1 Location in patent: Paragraph 0126; 0127

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Isomers

Technical Information

• Acid-Catalyzed α -Halogenation of Ketones • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • An Alkane are Prepared from an Haloalkane • Chloroalkane Synthesis with SOCI2 • Convert Haloalkanes into Alcohols by SN2 • Friedel-Crafts Alkylation of Benzene with Haloalkanes • General Reactivity • Grignard Reaction • Halogenation of Alkenes • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Methylation of Ammonia • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

Historical Records

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[ 845618-08-8 ]

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[ 116470-67-8 ]

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Related Parent Nucleus of
[ 845618-08-8 ]

Pyrimidines

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Ghs Precautionary Statements

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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
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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
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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. 845618-08-8 ] {[proInfo.proName]}

Quality Control of [ 845618-08-8 ]

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Calculated chemistry of [ 845618-08-8 ] Expand+

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 845618-08-8 ]

Application In Synthesis of [ 845618-08-8 ]

[ 845618-08-8 ] Synthesis Path-Downstream 1~9

Technical Information

Related Functional Groups of [ 845618-08-8 ]

Fluorinated Building Blocks

Trifluoromethyls

Related Parent Nucleus of [ 845618-08-8 ]

Pyrimidines

Precautionary Statements-General

Prevention

Response

Storage

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Physical hazards

Health hazards

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[ 845618-08-8 ]

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[ 845618-08-8 ]