[ CAS No. 131472-28-1 ] {[proInfo.proName]}

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Quality Control of [ 131472-28-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 131472-28-1 ]

SDS Specification

Alternatived Products of [ 131472-28-1 ]

Product Details of [ 131472-28-1 ]

CAS No. :	131472-28-1	MDL No. :	MFCD05663380
Formula :	C₈H₇F₃N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFLGYXVBXUAGQV-UHFFFAOYSA-N
M.W :	188.15	Pubchem ID :	2777390
Synonyms :

Calculated chemistry of [ 131472-28-1 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.71
TPSA :	49.87 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.84 mg/ml ; 0.00447 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.643 mg/ml ; 0.00342 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.18 mg/ml ; 0.000955 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Safety of [ 131472-28-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 131472-28-1 ]

* 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 [ 131472-28-1 ]
Downstream synthetic route of [ 131472-28-1 ]

[ 131472-28-1 ] Synthesis Path-Upstream 1~1

1
[ 1171113-63-5 ]
[ 131472-28-1 ]
[ 1171113-78-2 ]
[ 1891-90-3 ]

Reference： [1] Synthesis, 2009, # 9, p. 1445 - 1458

[ 131472-28-1 ] Synthesis Path-Downstream 1~9

1
[ 4160-61-6 ]
[ 131472-28-1 ]
2-(4-trifluoromethylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In methanol;	Example 1 2-(4-Trifluoromethylphenyl)-3.5.7.8-tetrahydrothiopyrano[4,3-d]-pyrimidin-4-one A solution of methyl 4-oxotetrahydrothiopyrane-3-carboxylate (1.86 g) and 4-trifluoromethylbenzamidine (1.92 g) in methanol (15 ml) was added with potassium carbonate (1.41 g), and heated under reflux for 10 hours. The reaction mixture was cooled, then poured into water, and extracted with dichloromethane. The organic layer was dried over anhydrous magnesium sulfate and then evaporated under reduced pressure, and the residue was purified by silica gel column chromatography to obtain the above-titled product (2.24 g). 1H-NMR (CDCl3) delta: 2.96 (2H, t, J=5.8Hz), 3.08 (2H, t, J=5.8Hz), 3.72 (2H, s), 7.80 (2H, d, J=8.2Hz), 8.33 (2H, d, J=8.2Hz). Mass (EI, m/z): 312(M+).

Reference： [1]Patent: EP1142881,2001,A1

2
[ 13959-02-9 ]
[ 131472-28-1 ]
[ 1613435-85-0 ]

Yield	Reaction Conditions	Operation in experiment
24%	With copper(l) iodide; caesium carbonate; In N,N-dimethyl-formamide; at 20 - 80℃; for 13h;Inert atmosphere;	2-(4-Trifluoromethylphenyl)pyrido[3,4-tflpyrimidin-4-one (41 c). 3-Bromopyridine-4- carboxylic acid (101.5 mg, 0.5 mmol) was stirred with 4-trifluoromethylbenzimidamide (94 mg, 0.5 mmol), copper(l) iodide (19.2 mmol, 0.1 mmol) and caesium carbonate (325 mg, 1.0 mmol) in dimethylformamide (5 mL) at 80C for 3 h, then at room temperature for 10 h under argon. The mixture was filtered and the solvent was evaporated. The residue was suspended in methanol, the suspension was filtered and the solvent was evaporated from the filtrate. The residue was dissolved in aqueous ethylenediaminetetraacetic acid (saturated, 20 mL). The solution was kept at 2-8 C for 1 h and the solid was collected by filtration. The filtrate was extracted with ethyl acetate (6 chi 25 mL). The combined organic layers were dried (magnesium sulfate) and the solvent was evaporated. The combined solids were washed with petroleum ether and water and were dried to give 2-(4-trifluoromethylphenyl)pyrido[3,4-c]pyrimidin-4-one 41 c (34 mg, 24%) as a pale green powder: H NMR ((CD3)2SO) delta 7.87 (2 H, d, J = 8.3 Hz, Ph 2,6-Hz), 8.12 (1 H, m, 5-H), 8.43 (2 H, d, J = 8.2 Hz, Ph 3,5-H2), 8.71 (1 H, br, 6- H), 9.23 (1 H, br, 8-H), 13.10 (1 H, br, NH); 13C NMR ((CD3)2SO) (HSQC / HMBC) delta 125.24 (q, J = 289.3 Hz, CF3), 125.56 (q, J = 2.3 Hz, Ph 3,5-C2), 128.91 (Ph 2,6-C2), 131.5 (4a-C), 136.27 (q, J = 31.7 Hz, Ph 4-C), 138.0 (Ph 1 -C), 147.0 (5-C), 149.0 (8-C), 154.0 (2-C), 155.5 (6-C), 158.0 (8a-C), 161.32 (4-C); MS m/z 292.0705 (M + H)+ (C14H9F3N30 requires 292.0692).

Reference： [1]Patent: WO2014/87165,2014,A1 .Location in patent: Page/Page column 98

3
[ 15366-62-8 ]
[ 131472-28-1 ]
[ 1651175-57-3 ]

Yield	Reaction Conditions	Operation in experiment
50%	With copper(l) iodide; caesium carbonate; In N,N-dimethyl-formamide; at 20 - 80℃; for 13h;Inert atmosphere;	2-{4-TrifIuoromethylphenyl)pyrido[4,3-cdpyrimidin-4-one (43c). 4-Bromopyridine-3- carboxylic acid (101.5 mg, 0.5 mmol) was stirred with 4-trifluoromethylbenzimidamide (94 mg, 0.5 mmol), copper(l) iodide (19.2 mmol, 0.1 mmol) and caesium carbonate (325 mg, 1.0 mmol) in dimethylformamide (5 mL) at 80C for 3 h, then at room temperature for 10 h under argon. The mixture was filtered and the solvent was evaporated. The residue was suspended in methanol. The suspension was filtered. The solvbent was evaporated from the filtrate. The residue was dissolved in aqueous ethylenediaminetetraacetic acid (saturated, 20 mL). The solution was kept at 2-8 C for 1 h and the precipitated solid was collected by filtration. The filtrate was extracted with ethyl acetate (6 chi 25 mL). The combined organic extracts were dried (magnesium sulfate) and the solvent was evaporated. The combined solids were washed with petroleum ether and water and were dried to give 2-(4-trifluoromethylphenyl)pyrido[4,3- c(]pyrimidin-4-one 43c (70 mg, 50%) as a pale green powder: mp 267-268C; 1H NMR ((CD3)2SO) delta 7.71 (1 H, d, J = 4.4 Hz, 8-H), 8.00 (2 H, d, J = 8.3 Hz, Ph 2,6-H2), 8.44 (2 H, d, J = 8.2 Hz, Ph 3,5-H2), 9.08 (1 H, br, 7-H), 9.38 (1 H, br, 5-H), 13.10 (1 H, br, NH); 13C NMR ((CD3)2SO) (HSQC / HMBC) delta 122.04 (8a-C), 125.21 (8-C), 125.24 (Ph 2,6- C2), 125.51 (q, J = 3.5 Hz, Ph 3,5-C2), 129.17 (6-C), 131.76 (q, J = 340.6 Hz, CF3), 134.0 (q, J = 27.5 Hz, Ph 4-C), 138.0 (Ph 1-C), 149.53 (5-C), 153.49 (4a-C), 156.32 (3- C), 162.0 (1 -C); 19F NMR ((CD3)2SO) delta -61.34 (s, CF3); MS m/z 292.0702 (M + H) (C14H9F3N30 requires 292.0692).

Reference： [1]Patent: WO2014/87165,2014,A1 .Location in patent: Page/Page column 100

4
[ 15366-62-8 ]
[ 131472-28-1 ]
2-(4-trifluoromethylphenyl)pyrido[4,3-d]pyrimidin-4-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
50%	With copper(l) iodide; caesium carbonate; In N,N-dimethyl-formamide; at 20 - 80℃; for 13h;Inert atmosphere;	Compound 37 (101.5 mg, 0.5 mmol) was stirred with 45d(94 mg, 0.5 mmol), CuI (19.2 mg, 0.1 mmol) and Cs2CO3 (325 mg,1.0 mmol) in DMF (5 mL) at 80 C for 3 h, then at 20 C for 10 hunder Ar. The mixture was filtered. The evaporation residue wassuspended in MeOH. The suspension was filtered. The evaporationresidue, in sat. aq EDTA, was kept at 2-8 C for 1 h and the solidwas collected. The filtrate was extracted with EtOAc (6). Theextracts were dried and the solvent was evaporated. Washing (petroleumether, water) and drying gave 16d (70 mg, 50%) as an offwhitepowder: mp 267-268 C; 1H NMR d 7.71 (1H, d, J = 4.4 Hz,8-H), 8.00 (2H, d, J = 8.3 Hz, Ph 2,6-H2), 8.44 (2H, d, J = 8.2 Hz, Ph3,5-H2), 9.08 (1H, br, 7-H), 9.38 (1H, br, 5-H), 13.10 (1H, br, NH);13C NMR d 122.04 (8a-C), 125.21 (8-C), 125.24 (Ph 2,6-C2), 125.51(q, J = 3.5 Hz, Ph 3,5-C2), 129.17 (6-C), 131.76 (q, J = 340.6 Hz,CF3), 134.0 (q, J = 27.5 Hz, Ph 4-C), 138.0 (Ph 1-C), 149.53 (5-C),153.49 (4a-C), 156.32 (3-C), 162.0 (1-C); 19F NMR d 61.34 (s,CF3); MS m/z 605 (2M+Na)+, 314.0496 (M+Na)+ (C14H8F3N3NaOrequires 314.0517), 292.0702 (M+H)+ (C14H9F3N3O requires292.0698).

Reference： [1]Bioorganic and Medicinal Chemistry,2015,vol. 23,p. 3013 - 3032

5
[ 13959-02-9 ]
[ 131472-28-1 ]
2-(4-trifluoromethylphenyl)pyrido[3,4-d]pyrimidin-4-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
24%	With copper(l) iodide; caesium carbonate; In N,N-dimethyl-formamide; at 20 - 80℃; for 13h;Inert atmosphere;	Compound 31 (101.5 mg, 0.50 mmol) was stirred with 45d(94 mg, 0.5 mmol), CuI (19.2 mmol, 0.1 mmol) and Cs2CO3(325 mg, 1.0 mmol) in DMF (5 mL) at 80 C for 3 h, then at 20 Cfor 10 h under Ar. The mixture was filtered. The evaporation residuewas suspended in MeOH and the suspension was filtered.The evaporation residue, sat. aq EDTA (20 mL) was kept at 2-8 Cfor 1 h and the solid was collected. The filtrate was extracted withEtOAc (6). The combined extracts were dried and the solvent wasevaporated. Washing (petroleum ether, water) and drying gave15d (34 mg, 24%) as an off-white powder: mp >300 C (decomp.);1H NMR d 7.87 (2H, d, J = 8.3 Hz, Ph 2,6-H2), 8.12 (1H, m, 5-H),8.43 (2H, d, J = 8.2 Hz, Ph 3,5-H2), 8.71 (1H, br, 6-H), 9.23 (1H, br,8-H), 13.10 (1H, br, NH); 13C NMR d 125.24 (q, J = 289.3 Hz, CF3),125.56 (q, J = 2.3 Hz, Ph 3,5-C2), 128.91 (Ph 2,6-C2), 131.5 (4a-C),136.27 (q, J = 31.7 Hz, Ph 4-C), 138.0 (Ph 1-C), 147.0 (5-C), 149.0(8-C), 154.0 (2-C), 155.5 (6-C), 158.0 (8a-C), 161.32 (4-C); MS m/z314 (M+Na)+, 292.0705 (M+H)+ (C14H9F3N3O requires 292.0692).

Reference： [1]Bioorganic and Medicinal Chemistry,2015,vol. 23,p. 3013 - 3032

6
[ 57611-47-9 ]
[ 131472-28-1 ]
6-benzyl-2-(4-trifluoromethylphenyl)-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%	With sodium methylate; In methanol; for 10h;Reflux;	General procedure: Compound 46 (1.42 g, 5.0 mmol) was boiled under reflux with45a (600 mg, 5.0 mmol) and NaOMe (from Na (690 mg, 30 mmol))in dry MeOH (30 mL) for 10 h, then cooled. The evaporation residue,in water, was sonicated for 5 min. The suspension was keptat 2-8 C for 1 h. The solid was collected, washed (water, EtOAc)and dried to give 47a (840 mg, 53%) as an off-white powder.

Reference： [1]Bioorganic and Medicinal Chemistry,2015,vol. 23,p. 3013 - 3032

7
[ 57611-47-9 ]
[ 131472-28-1 ]
4-oxo-2-(4-trifluoromethylphenyl)-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin formate [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2015,vol. 23,p. 3013 - 3032

8
[ 1655-07-8 ]
[ 131472-28-1 ]
2-(4-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydroquinazolin-4-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80.6%	With potassium <i>tert</i>-butylate In methanol at 0℃; for 4.5h; Reflux;	2-Phenyl-5,6,7,8-tetrahydroquinazolin-4-ol(8b) General procedure: To a suspension of benzimidamide hydrochloride (7, 50 mmol) and ethyl2-oxocyclohexanecarboxylate (55 mmol) in MeOH (200 mL) was added t-BuOK (10 mmol) portionwise, withstirring at 0 °C for 30min. The resulting mixture was heat to reflux for 4h andthen cool down to room temperature. After that, ice water (200mL) was added andneutralized with citric acid. The precipitate thus formed was filtered andwashed with water. The crude residue obtained was recrystallized from i-PrOH to give2-phenyl-5,6,7,8-tetrahydroquinazolin-4-ol, 8b, as a white solid (8.9g, 78.7%).

Reference： [1]Lan, Yu; Songyang, Yiyan; Zhang, Lingli; Peng, Yan; Song, Jinchun [Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 8, p. 2051 - 2056]

9
[ 38980-96-0 ]
[ 131472-28-1 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In water; at 20℃; for 1h;	General procedure: A 100 mL flask was charged with 30 mL of anhydrous MeOH, 10 mmol of the arylnitrile, and 1.0 mmol of sodium methoxide. The complex was protected from moisture and stirred for 48 h. Then, 10 mmol of NH4Cl was added and stirring was continued for 24 h. Unreacted NH4Cl was filtered, and methanol was stripped from the filtrate to afford the product aryl amidine hydrochlorides, which was dissolved in 2.5 mL 8M sodium hydroxide aqueous solution and stirred for 1 h. Then chloroform (20 ml x 3) and H2O (20 ml x 3) were added successively to extract the product, and the combined organic layer was dried with anhydrous MgSO4 and then evaporated under vacuum to remove the organic solvent to give the desired arylamidine.

Reference： [1]Tetrahedron Letters,2018,vol. 59,p. 361 - 364

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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. 131472-28-1 ] {[proInfo.proName]}

Quality Control of [ 131472-28-1 ]

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[ 131472-28-1 ] Synthesis Path-Upstream 1~1

[ 131472-28-1 ] Synthesis Path-Downstream 1~9

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