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[ CAS No. 20680-59-5 ]

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Quality Control of [ 20680-59-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 20680-59-5 ]

Product Details of [ 20680-59-5 ]

CAS No. :	20680-59-5	MDL No. :	MFCD02180878
Formula :	C₈H₁₁ClN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QEAXZIMXYPAZAX-UHFFFAOYSA-N
M.W :	170.64	Pubchem ID :	2800701
Synonyms :

Calculated chemistry of [ 20680-59-5 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.64
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.492 mg/ml ; 0.00289 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.306 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.559 mg/ml ; 0.00327 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 20680-59-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 20680-59-5 ]

* 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 [ 20680-59-5 ]
Downstream synthetic route of [ 20680-59-5 ]

[ 20680-59-5 ] Synthesis Path-Upstream 1~3

1
[ 39739-51-0 ]
[ 20680-59-5 ]

Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 4, p. 1230 - 1241

2
[ 620-22-4 ]
[ 20680-59-5 ]

Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 4, p. 1230 - 1241

3
[ 20680-59-5 ]
[ 775304-57-9 ]

Reference： [1] New Journal of Chemistry, 2014, vol. 38, # 7, p. 3062 - 3070

[ 20680-59-5 ] Synthesis Path-Downstream 1~47

1
[ 98-01-1 ]
[ 20680-59-5 ]
[ 105-36-2 ]
[ 79946-54-6 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 657 - 660

2
[ 120-57-0 ]
[ 20680-59-5 ]
[ 105-36-2 ]
[ 79946-53-5 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 657 - 660

3
[ 39739-51-0 ]
[ 20680-59-5 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1230 - 1241

4
[ 20680-59-5 ]
[ 104-87-0 ]
[ 105-36-2 ]
[ 79946-49-9 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 657 - 660

5
[ 20680-59-5 ]
[ 104-88-1 ]
[ 105-36-2 ]
[ 79946-51-3 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 657 - 660

6
[ 20680-59-5 ]
[ 89-98-5 ]
[ 105-36-2 ]
[ 79946-50-2 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 657 - 660

7
[ 20680-59-5 ]
[ 100-52-7 ]
[ 105-36-2 ]
[ 79946-48-8 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 657 - 660

8
[ 20680-59-5 ]
[ 123-11-5 ]
[ 105-36-2 ]
[ 79946-52-4 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 657 - 660

9
[ 20680-59-5 ]
[ 120-14-9 ]
[ 105-36-2 ]
[ 79957-43-0 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 657 - 660

10
[ 20680-59-5 ]
[ 100417-00-3 ]
6-(6,7-Dimethoxy-3,4-dihydro-isoquinolin-1-yl)-2-m-tolyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,1996,vol. 33,p. 1983 - 1987

11
[ 20680-59-5 ]
[ 100417-01-4 ]
6-(6,7-Dimethoxy-3,4-dihydro-isoquinolin-1-yl)-2-m-tolyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,1996,vol. 33,p. 1983 - 1987

12
[ 620-22-4 ]
[ 20680-59-5 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1230 - 1241

13
[ 478483-31-7 ]
[ 20680-59-5 ]
[ 478489-36-0 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 91 5-(3-Chloro-thiophen-2-yl)-3-(3-methyl-phenyl)-1H-[1,2,4]-triazole The title compound was prepared from <strong>[20680-59-5]3-methyl-benzamidine hydrochloride</strong> and 3-chloro-thiophene-2-carboxylic acid hydrazide by a procedure similar to Example 88b as a yellow solid (0.013 g, 5.6%). 1H NMR (CD3OD): 7.75 (s, 1H), 7.69 (d, J=5.7 Hz, 1H), 7.4 (d, J=5.7 Hz, 1H), 7.24 (m, 2H), 6.97 (d, J-=6.3 Hz, 1H), 3.10 (s, 3H).

Reference： [1]Patent: US2003/45546,2003,A1

14
[ 110-85-0 ]
[ 20680-59-5 ]
[ 594-42-3 ]
[ 1062512-49-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 4838 - 4843

15
[ 26260-02-6 ]
[ 20680-59-5 ]
[ 1208259-19-1 ]

Reference： [1]Tetrahedron Letters,2010,vol. 51,p. 758 - 760

16
[ 20680-59-5 ]
[ 105-53-3 ]
[ 1251463-73-6 ]

Yield	Reaction Conditions	Operation in experiment
60%	With sodium; In ethanol; at 40 - 45℃;Reflux;	13.8 g (0.600 mol) of sodium was dissolved carefully in 650 mi_ of dry ethanol. The solution was cooled to 40-450C and 26.4 g (0.165 mol) of diethylmalonaie was added dropwise. Next, 25.4 g (0.150 mol) of 3- methyiphenyicarboximidamide hydrochloride was added in portions. The reaction mixture was reftuxed overnight and cooled to rt The white solid was filtered, dissolved in water, and the resulting solution was acidified with acetic acid to pH 5-6. The formed white precipitate was filtered, washed with hexane and iyophilized to provide the desired compound (17.9 g, 60 % of yield). 1HNMR in DMSOd6 delta (ppm): 2.30 s (3H); 5.35 S (1 H); 7.45 m (2H); 8.00 m (2H).

Reference： [1]Patent: WO2010/118367,2010,A2 .Location in patent: Page/Page column 67-68

17
[ 615-43-0 ]
[ 20680-59-5 ]
[ 6528-83-2 ]

Yield	Reaction Conditions	Operation in experiment
56%	With copper(I) oxide; caesium carbonate; N,N`-dimethylethylenediamine; In N,N-dimethyl-formamide; at 140℃; for 16h;Inert atmosphere;	General procedure: A flask was charged with Cu2O (14 mg, 0.1 mmol), Cs2CO3 (977 mg, 3 mmol), o-haloaniline (1 mmol) and amidine hydrochloride (1.5 mmol) in 2 mL DMF under nitrogen atmosphere. The mixture was stirred at room temperature and DMEDA (20 mL, 0.2 mmol) was added via syringe. The reaction mixture was then stirred in a preheated oil bath at 140 C for 16 h, and then cooled to room temperature. The inorganic salt was filtered off and ethyl acetate, water was added. The organic layer was separated, and the aqueous layer was extracted with ethyl acetate. The combined organic layer was dried over Na2SO4, and concentrated in vacuum.The residue was purified by column chromatography on silica gelusing petroleum ether/ethyl acetate as eluent to provide the desired product.

Reference： [1]Tetrahedron,2013,vol. 69,p. 1717 - 1719

18
[ 20680-59-5 ]
[ 615-36-1 ]
[ 6528-83-2 ]

Yield	Reaction Conditions	Operation in experiment
48%	With copper(I) oxide; caesium carbonate; N,N`-dimethylethylenediamine; In N,N-dimethyl-formamide; at 140℃; for 16h;Inert atmosphere;	General procedure: A flask was charged with Cu2O (14 mg, 0.1 mmol), Cs2CO3 (977 mg, 3 mmol), o-haloaniline (1 mmol) and amidine hydrochloride (1.5 mmol) in 2 mL DMF under nitrogen atmosphere. The mixture was stirred at room temperature and DMEDA (20 mL, 0.2 mmol) was added via syringe. The reaction mixture was then stirred in a preheated oil bath at 140 C for 16 h, and then cooled to room temperature. The inorganic salt was filtered off and ethyl acetate, water was added. The organic layer was separated, and the aqueous layer was extracted with ethyl acetate. The combined organic layer was dried over Na2SO4, and concentrated in vacuum.The residue was purified by column chromatography on silica gelusing petroleum ether/ethyl acetate as eluent to provide the desired product.

Reference： [1]Tetrahedron,2013,vol. 69,p. 1717 - 1719

19
[ 29289-13-2 ]
[ 20680-59-5 ]
[ 18818-49-0 ]

Yield	Reaction Conditions	Operation in experiment
49%	With copper(I) oxide; caesium carbonate; N,N`-dimethylethylenediamine; In N,N-dimethyl-formamide; at 140℃; for 16h;Inert atmosphere;	General procedure: A flask was charged with Cu2O (14 mg, 0.1 mmol), Cs2CO3 (977 mg, 3 mmol), o-haloaniline (1 mmol) and amidine hydrochloride (1.5 mmol) in 2 mL DMF under nitrogen atmosphere. The mixture was stirred at room temperature and DMEDA (20 mL, 0.2 mmol) was added via syringe. The reaction mixture was then stirred in a preheated oil bath at 140 C for 16 h, and then cooled to room temperature. The inorganic salt was filtered off and ethyl acetate, water was added. The organic layer was separated, and the aqueous layer was extracted with ethyl acetate. The combined organic layer was dried over Na2SO4, and concentrated in vacuum.The residue was purified by column chromatography on silica gelusing petroleum ether/ethyl acetate as eluent to provide the desired product.

Reference： [1]Tetrahedron,2013,vol. 69,p. 1717 - 1719

20
[ 583-68-6 ]
[ 20680-59-5 ]
[ 18818-49-0 ]

Yield	Reaction Conditions	Operation in experiment
35%	With copper(I) oxide; caesium carbonate; N,N`-dimethylethylenediamine; In N,N-dimethyl-formamide; at 140℃; for 16h;Inert atmosphere;	General procedure: A flask was charged with Cu2O (14 mg, 0.1 mmol), Cs2CO3 (977 mg, 3 mmol), o-haloaniline (1 mmol) and amidine hydrochloride (1.5 mmol) in 2 mL DMF under nitrogen atmosphere. The mixture was stirred at room temperature and DMEDA (20 mL, 0.2 mmol) was added via syringe. The reaction mixture was then stirred in a preheated oil bath at 140 C for 16 h, and then cooled to room temperature. The inorganic salt was filtered off and ethyl acetate, water was added. The organic layer was separated, and the aqueous layer was extracted with ethyl acetate. The combined organic layer was dried over Na2SO4, and concentrated in vacuum.The residue was purified by column chromatography on silica gelusing petroleum ether/ethyl acetate as eluent to provide the desired product.

Reference： [1]Tetrahedron,2013,vol. 69,p. 1717 - 1719

21
[ 1140899-25-7 ]
[ 20680-59-5 ]
4-amino-6,9-dichloro-2-(3-methylphenyl)benzo[g]pteridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
97%	With triethylamine; In tetrahydrofuran;Reflux;	General procedure: A stirred mixture of 5,8-dichloro-2,3-dicyanoquinoxaline 3(2 mmol), the corresponding benzamidine hydrochloride (2.1 mmol), and triethylamine (4.4 mmol), in THF (15 mL), was refluxed until complete consumption of 3 (clearly detectable by silica gel TLC, ethyl acetate/hexane 1:2). The reaction time varied from 2 to 6 h depending on the benzamidine hydrochloride used.The solvent was then removed under reduced pressure. The residue was vigorously stirred in water (20 mL) for 30 min, leaving a solid that was collected by vacuum filtration and crystallized in the appropriate solvent. Preparation of product 5g was carried out in DMF instead of THF, in the presence of 7 mmol of triethylamine (benzamidine 4g was available as dihydrochloride) at 80 Cfor 12 h.

Reference： [1]European Journal of Medicinal Chemistry,2013,vol. 66,p. 269 - 275

22
[ 20680-59-5 ]
[ 56654-78-5 ]

Yield	Reaction Conditions	Operation in experiment
54%	With 1,10-Phenanthroline; copper(II) bis(trifluoromethanesulfonate); sodium hydrogencarbonate; potassium hexacyanoferrate(III); In 1,2-dichloro-benzene; at 130℃; for 24h;Sealed tube;	General procedure: A dry 10 mL vial was equipped with a magnetic stir bar andcharged with amidine hydrochloride 1 (1.0 mmol), Cu(OTf)2 (18 mg,0.05 mmol), NaHCO3 (252 mg, 3.0 mmol), 1,10-phenanthroline(36 mg, 0.20 mmol), K3[Fe(CN)6] (99 mg, 0.30 mmol) and sealedunder air. Then, freshly distilled o-dichlorobenzene (3 mL) wasadded using a syringe and the reaction mixture was stirred at130 C for 24 h. After cooling to room temperature the reactionmixture was diluted with water (5 mL) and extracted with EtOAc(320 mL). The combined organic layers were dried over anhydrousMgSO4, filtered and evaporated in vacuo. The crude productwas subjected to flash column chromatography over silica gel toyield the product 2 .4.4.2 3,5-Bis(3-methylphenyl)-1H-1,2,4-triazole (2b)<ce-sup primary_key="ce-sup-35858627-none">30c,31 Compound 1b (171 mg, 1.0 mmol) was reacted under the conditions of general procedure III. Column chromatography over silica gel (petroleum ether/EtOAc=3:1) afforded 3,5-bis(3-methylphenyl)-1H-1,2,4-triazole (2b) as a white solid in 54% yield (67 mg, 0.27 mmol).
47%	With iodine; caesium carbonate; In 1,2-dichloro-benzene; at 130℃; for 16h;	General procedure: To a stirred solution of amidine hydrochloride 1 (1.0 mmol) in o-dichlorobenzene (3.0 mL) was added Cs2CO3 (651 mg, 2.0 mmol) followed by iodine (508 mg, 2.0 mmol) at room temperature. The reaction mixture was stirred at 130 C for 16 h. After cooling to room temperature the reaction mixture was diluted with 10% aqueous Na2S2O3 (4.0 mL) and the product was extracted with EtOAc (2 × 15 mL). The combined organic layers were dried over anhydrous Na2SO4, filteredand evaporated in vacuum. The crude product was purified by flash column chromatography over silica gel using EtOAc/n-Hexane as the eluent to afford the desired product

Reference： [1]Tetrahedron,2014,vol. 70,p. 1635 - 1645
[2]Tetrahedron Letters,2016,vol. 57,p. 2227 - 2230

23
[ 20680-59-5 ]
[ 56654-78-5 ]

Yield	Reaction Conditions	Operation in experiment
77%	With 1,10-Phenanthroline; copper diacetate; potassium carbonate; In N,N-dimethyl-formamide; at 130℃; for 48h;Inert atmosphere; Schlenk technique;	General procedure: To a round-bottom flask (25 mL) equipped with a spherical condenser (40 cm length) were added amidine hydrochloride 1 (1.0 mmol), Cu(OAc)2 (0.2 equiv), K2CO3 (2.0 equiv), 1,10-phenanthroline (0.1 equiv) and anhyd DMF (2.0 mL). Then the mixture was well stirred at 130C under an inert atmosphere. After cooling off, the mixture was filtered through a pad of celite eluting with CH2Cl2 (3×6 mL). The volatiles were removed under reduced pressure and the residue was purified by a short flash silica gel column chromatography to give compound 2.

Reference： [1]Synlett,2013,vol. 24,p. 2735 - 2739

24
[ 20680-59-5 ]
[ 445-29-4 ]
C₁₅H₁₃FN₂O [ No CAS ]

Reference： [1]New Journal of Chemistry,2014,vol. 38,p. 3062 - 3070

25
[ 20680-59-5 ]
[ 692771-01-0 ]

Reference： [1]New Journal of Chemistry,2014,vol. 38,p. 3062 - 3070

26
[ 20680-59-5 ]
[ 775304-57-9 ]

Reference： [1]New Journal of Chemistry,2014,vol. 38,p. 3062 - 3070

27
[ 1072-85-1 ]
[ 201230-82-2 ]
[ 20680-59-5 ]
[ 18818-40-1 ]

Reference： [1]Chemistry - A European Journal,2014,vol. 20,p. 16107 - 16110

28
[ 20444-11-5 ]
[ 20680-59-5 ]
[ 1208259-19-1 ]

Yield	Reaction Conditions	Operation in experiment
58%	With potassium phosphate; copper(l) iodide; Trimethylacetic acid; In 1,2-dichloro-benzene; at 110℃; for 18h;	General procedure: An oven-dried 10 mL vial was equipped with a magnetic stir barand charged with CuI (9 mg, 0.05 mmol), K3PO4 (318 mg,1.5 mmol), pivalic acid (20 mg, 0.2 mmol), a 2-bromo-1-(4-methylbenzenesulfonatemethyl)benzene derivative 1 (0.5 mmol) and an amidinium salt 8 (0.5 mmol) under air. After sealing the vial, dry 1,2-dichlorobenzene (3 mL) was added by syringe and the reaction mixture was stirred at 110 C (oil bath temperature) for 18 h. After cooling to room temperature, the vial was opened and the reaction mixture was partitioned between CH2Cl2 (30 mL) and brine (20 mL). The aqueous phase was extracted with CH2Cl2 (220 mL). The combined organic layers were dried over anhydrous MgSO4 and concentrated in vacuo. The residue was purified by flash chromatography on silica gel to afford the desired product.

Reference： [1]Tetrahedron,2014,vol. 70,p. 5682 - 5695

29
[ 20680-59-5 ]
5-amino-3-(4-fluoro-phenylamino)-1<i>H</i>-pyrazole-4-carbonitrile [ No CAS ]
C₁₈H₁₅FN₆ [ No CAS ]

Reference： [1]ChemMedChem,2015,vol. 10,p. 1629 - 1634

30
[ 300-57-2 ]
[ 20680-59-5 ]
4-phenyl-2-(m-tolyl)pyrimidine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2016,vol. 81,p. 5538 - 5546

31
[ 292638-84-7 ]
[ 20680-59-5 ]
[ 68-12-2 ]
N,N-dimethyl-4-phenyl-2-(m-tolyl)pyrimidine-5-carboxamide [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 1289 - 1293
Angew. Chem.,2017,vol. 129,p. 1309 - 1313,5

32
[ 20680-59-5 ]
[ 104-81-4 ]
3-(m-tolyl)-5-(p-tolyl)-1,2,4-thiadiazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	With sulfur; lithium tert-butoxide; In toluene; at 140℃; for 12h;Schlenk technique; Inert atmosphere;	General procedure: A 20 mL of Schlenk tube equipped with a stir bar was charged with benzyl bromides (0.12 mmol), aryl amidines (0.1 mmol), S8 (0.1 mmol), LiOtBu (0.4 mmol). The tube was sealed with a Teflon lined cap, and the reaction mixture was stirred at 140 C for 12 h in oil bath. Then the solvent was concentrated in vacuum and the residue was purified by flash column chromatography on silica gel with petroleum ether-EtOAc as the eluent to give the desired product.

Reference： [1]Tetrahedron Letters,2017,vol. 58,p. 2571 - 2573

33
8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid [ No CAS ]
[ 20680-59-5 ]
8-cyclopropyl-7-(naphthalen-1-ylmethyl)-3-(5-(m-tolyl)-4H-1,2,4-triazol-3-yl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 9393 - 9399

34
[ 1634-04-4 ]
[ 20680-59-5 ]
2,4-di-(m-tolyl)-1,3,5-triazine [ No CAS ]

Reference： [1]Organic Letters,2017,vol. 19,p. 6228 - 6231

35
[ 20680-59-5 ]
[ 15764-16-6 ]
[ 536-74-3 ]
4-(2,4-dimethylphenyl)-6-phenyl-2-(m-tolyl)pyrimidine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2017,vol. 82,p. 13609 - 13616

36
[ 110-18-9 ]
[ 20680-59-5 ]
2,4-di-(m-tolyl)-1,3,5-triazine [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2018,vol. 16,p. 2629 - 2633

37
[ 20680-59-5 ]
[ 445-29-4 ]
[ 692771-01-0 ]

Reference： [1]Tetrahedron,2018,vol. 74,p. 4613 - 4618

38
[ 20680-59-5 ]
[ 445-29-4 ]
C₁₅H₁₃FN₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 3h;	General procedure: A mixture of a carboxylic acid (2 mmol), the corresponding amidine salt (2 mmol), HBTU (834 mg, 2.2 mmol) and DIPEA (1.03 g,8 mmol) in DMF (8 mL) was stirred at room temperature for 3 h. Itwas then quenched with H2O (30 mL) and extracted with EtOAc(3 10 mL). The combined organic layer was washed with H2O(10 mL) and brine (10 mL) successively, dried over anhydrous Na2SO4, concentrated, and purified through silica gel column chromatography to give the substrate 2.

Reference： [1]Tetrahedron,2018,vol. 74,p. 4613 - 4618

39
[ 75-09-2 ]
[ 20680-59-5 ]
[ 51721-68-7 ]
2,4-di-(m-tolyl)-1,3,5-triazine [ No CAS ]
2-(4-methoxyphenyl)-4-(m-tolyl)-1,3,5-triazine [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2019,vol. 361,p. 1166 - 1170

40
[ 75-09-2 ]
[ 20680-59-5 ]
2,4-di-(m-tolyl)-1,3,5-triazine [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2019,vol. 361,p. 1166 - 1170

41
[ 20680-59-5 ]
[ 1895-39-2 ]
[ 51721-68-7 ]
2-(4-methoxyphenyl)-4-(m-tolyl)-1,3,5-triazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
58%	With caesium carbonate; In acetonitrile; at 120℃; for 24h;	The reaction bottle by adding 1 b (4 mmol), two chlorofluorcarbons sodium acetate (4 mmol), cesium carbonate (8 mmol) and acetonitrile (10 ml), then in 120 C heating reaction 24 hours. After the reaction is finished using water quenching, and then the extraction of ethyl acetate, the combined organic phase after drying with anhydrous sodium sulfate, concentrated using petroleum ether and ethyl acetate mixed solvent of column chromatography to obtain the product 3 b, yield is 76%. White solid

Reference： [1]Patent: CN109810069,2019,A .Location in patent: Paragraph 0088-0090

42
[ 20680-59-5 ]
[ 1895-39-2 ]
2,4-di-(m-tolyl)-1,3,5-triazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90%	With caesium carbonate; In acetonitrile; at 120℃; for 24h;	The reaction bottle by adding 1 b (4 mmol), two chlorofluorcarbons sodium acetate (4 mmol), cesium carbonate (8 mmol) and acetonitrile (10 ml), then in 120 C heating reaction 24 hours. After the reaction is finished using water quenching, and then the extraction of ethyl acetate, the combined organic phase after drying with anhydrous sodium sulfate, concentrated using petroleum ether and ethyl acetate mixed solvent of column chromatography to obtain the product 3 b, yield is 76%. White solid

Reference： [1]Patent: CN109810069,2019,A .Location in patent: Paragraph 0061-0063
[2]Organic and Biomolecular Chemistry,2019,vol. 17,p. 8071 - 8074

43
[ 667-27-6 ]
[ 20680-59-5 ]
2,4-di-(m-tolyl)-1,3,5-triazine [ No CAS ]

Reference： [1]Chemical Communications,2019,vol. 55,p. 8079 - 8082

44
[ 33757-48-1 ]
[ 20680-59-5 ]
[ 18818-40-1 ]

Reference： [1]New Journal of Chemistry,2019,vol. 43,p. 12963 - 12966

45
[ 20680-59-5 ]
[ 1895-39-2 ]
[ 51721-68-7 ]
2,4-di-(m-tolyl)-1,3,5-triazine [ No CAS ]
2-(4-methoxyphenyl)-4-(m-tolyl)-1,3,5-triazine [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 8071 - 8074

46
[ 20680-59-5 ]
[ 298-12-4 ]
2,4-di-(m-tolyl)-1,3,5-triazine [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2019,vol. 2019,p. 7800 - 7803

47
[ 20680-59-5 ]
[ 103-72-0 ]
[ 80-70-6 ]
N<SUP>2</SUP>,N<SUP>2</SUP>-dimethyl-N<SUP>4</SUP>-phenyl-6-(m-tolyl)-1,3,5-triazine-2,4-diamine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2019

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
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:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Ghs Hazard Statements

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