[ CAS No. 6393-01-7 ] {[proInfo.proName]}

Name: 6393-01-7|2,5-Dimethyl-1,4-phenylenediamine|95%
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SKU: A156290
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Quality Control of [ 6393-01-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6393-01-7 ]

SDS Specification

Alternatived Products of [ 6393-01-7 ]

Product Details of [ 6393-01-7 ]

CAS No. :	6393-01-7	MDL No. :	MFCD00052675
Formula :	C₈H₁₂N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWAPJIHJXDYDPW-UHFFFAOYSA-N
M.W :	136.19	Pubchem ID :	160824
Synonyms :

Calculated chemistry of [ 6393-01-7 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.18
TPSA :	52.04 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 :	Yes
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	1.56 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	1.42 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.514 mg/ml ; 0.00378 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 6393-01-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 6393-01-7 ]

* 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 [ 6393-01-7 ]

[ 6393-01-7 ] Synthesis Path-Downstream 1~88

1
[ 75-44-5 ]
[ 6393-01-7 ]
[ 76806-38-7 ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,1999,p. 2705 - 2723
[2]Justus Liebigs Annalen der Chemie,1949,vol. 562,p. 75,1114

2
[ 53877-41-1 ]
[ 6393-01-7 ]

Reference： [1]Chemische Berichte,1880,vol. 13,p. 472
Justus Liebigs Annalen der Chemie,1882,vol. 215,p. 168
[2]Chemische Berichte,1885,vol. 18,p. 2677,2681

3
[ 36164-92-8 ]
[ 6393-01-7 ]

Reference： [1]Chemische Berichte,1887,vol. 20,p. 979

4
[ 872277-83-3 ]
[ 6393-01-7 ]

Reference： [1]Helvetica Chimica Acta,1938,vol. 21,p. 1579,1605

5
[ 3460-29-5 ]
[ 6393-01-7 ]

Reference： [1]Journal of the American Chemical Society,1934,vol. 56,p. 2089,2090
[2]Journal of the American Chemical Society,1950,vol. 72,p. 4601,4605
[3]Journal of Medicinal Chemistry,2015,vol. 58,p. 6410 - 6421

6
[ 6393-01-7 ]
4-anilino-[1,2]naphthoquinone-1-imine [ No CAS ]
4-anilino-[1,2]naphthoquinone-1-(8,11-dimethyl-5-phenylimino-5H-benzo[a]phenoxazin-9-ylimine) [ No CAS ]

Reference： [1]Bulletin de la Societe Chimique de France,1959,p. 510,512

7
[ 6393-01-7 ]
[ 137-18-8 ]

Reference： [1]Chemische Berichte,1885,vol. 18,p. 2667
[2]Chemische Berichte,1880,vol. 13,p. 472
Justus Liebigs Annalen der Chemie,1882,vol. 215,p. 168

8
[ 6393-01-7 ]
[ 103230-60-0 ]

Reference： [1]Chemische Berichte,1902,vol. 35,p. 641
[2]Tetrahedron Letters,2001,vol. 42,p. 8653 - 8656

9
[ 136-21-0 ]
[ 6393-01-7 ]

Reference： [1]Chemische Berichte,1885,vol. 18,p. 2677,2681

10
[ 6393-01-7 ]
[ 98-88-4 ]
N,N'-(2,5-dimethyl-p-phenylene)-bis-benzamide [ No CAS ]

Reference： [1]Industrial and Engineering Chemistry, Analytical Edition,1944,vol. 16,p. 755

11
[ 6374-26-1 ]
[ 6393-01-7 ]
[ 69950-87-4 ]

Reference： [1]Patent: US4137310,1979,A

12
[ 99069-08-6 ]
[ 6393-01-7 ]

Reference： [1]Helvetica Chimica Acta,1961,vol. 44,p. 367 - 379

13
[ 6393-01-7 ]
[ 556-61-6 ]
[ 16349-71-6 ]

Reference： [1]Journal of the Chemical Society C: Organic,1967,p. 2212 - 2220

14
[ 6393-01-7 ]
[ 95-92-1 ]
[ 24200-32-6 ]

Reference： [1]Patent: FR1567434,1969,
Chem.Abstr.,1969,vol. 71

15
[ 506-68-3 ]
[ 6393-01-7 ]
[ 98515-30-1 ]

Reference： [1]Liebigs Annalen der Chemie,1986,p. 142 - 164

16
[ 6393-01-7 ]
[ 1147550-11-5 ]
[ 105381-48-4 ]

Reference： [1]Liebigs Annalen der Chemie,1986,p. 142 - 164

17
[ 6393-01-7 ]
[ 931-59-9 ]
C₂₀H₁₈N₂S₂ [ No CAS ]

Reference： [1]Journal of Chemical Research, Miniprint,1982,p. 1601 - 1617

18
[ 6393-01-7 ]
[ 712-32-3 ]

Reference： [1]Tetrahedron Letters,1995,vol. 36,p. 4369 - 4372

19
[ 6393-01-7 ]
C₈H₈N₄⁽²⁺⁾ [ No CAS ]

Reference： [1]Tetrahedron Letters,1995,vol. 36,p. 4369 - 4372

20
[ 6393-01-7 ]
[ 26231-78-7 ]
2,5-Dimethyl-N,N'-bis-[1-[5-((E)-2-thiophen-2-yl-vinyl)-thiophen-2-yl]-meth-(E)-ylidene]-benzene-1,4-diamine [ No CAS ]

Reference： [1]Journal of Chemical Research, Miniprint,1998,p. 2966 - 2987

21
[ 6393-01-7 ]
5-((E)-2-Furan-2-yl-vinyl)-thiophene-2-carbaldehyde [ No CAS ]
N,N'-Bis-[1-[5-((E)-2-furan-2-yl-vinyl)-thiophen-2-yl]-meth-(E)-ylidene]-2,5-dimethyl-benzene-1,4-diamine [ No CAS ]

Reference： [1]Journal of Chemical Research, Miniprint,1998,p. 2966 - 2987

23
[ 7647-01-0 ]
[ 53877-41-1 ]
tin [ No CAS ]
[ 95-78-3 ]
[ 6393-01-7 ]

Reference： [1]Chemische Berichte,1885,vol. 18,p. 2677,2681

Yield	Reaction Conditions	Operation in experiment
		Nonlimiting examples of suitable aromatic diamines, aminophenols, polyhydric phenols and derivatives thereof, respectively, are the following compounds: ... 2-(4-methylphenyl)-p-phenylenediamine, 2-(2,5-diaminophenyl)-5-methylbenzoic acid, 2-methoxy-p-phenylenediamine, 2,3-dimethyl-p-phenylenediamine, 2,5-dimethyl-p-phenylenediamine, 2-methyl-5-methoxy-p-phenylenediamine, 2,6-methyl-5-methoxy-p-phenylenediamine, 3-methyl-4-amino-N,N-diethylaniline, ...
		Nonlimiting examples of suitable aromatic diamines, aminophenols, polyhydric phenols and derivatives thereof, respectively, are the following compounds: ... 2-(4-methylphenyl)-p-phenylenediamine, 2-(2,5-diaminophenyl)-5-methylbenzoic acid, 2-methoxy-p-phenylenediamine, 2,3-dimethyl-p-phenylenediamine, 2,5-dimethyl-p-phenylenediamine, 2-methyl-5-methoxy-p-phenylenediamine, 2,6-methyl-5-methoxy-p-phenylenediamine, 3-methyl-4-amino-N, N-diethylaniline, ...
		The process of claim 3 wherein said compound of formula (II) is selected from the group consisting of ... 2-methyl-p-phenylenediamine, methoxy-para-phenylenediamine, chloro-para-phenylenediamine, 2,6-dimethyl-para-phenylenediamine, 2,5-dimethyl-para-phenylenediamine, 2,3-dimethyl-para-phenylenediamine, 2,6-diethyl-para-phenylenediamine, 2-methyl-5-methoxy-para-phenylenediamine, ...

		In addition to these preferred compounds the compounds of formula (II) which are more particularly preferred are chosen from: 2,6-dimethyl-1,4-diaminobenzene 2,5-dimethyl-1,4-diaminobenzene 2,3-dimethyl-1,4-diaminobenzene 2-methoxy-5-methyl-1,4-diaminobenzene 2-methoxy-5-methyl-4-beta-aminoethylamino-1-aminobenzene 2-methyl-5-chloro-4-beta-aminoethylamino-1-aminobenzene 4,6-dimethoxy-1,3-diaminobenzene 2,3-dimethyl-4-aminophenol 2,6-dimethyl-4-aminophenol, and ...
		The process of claim 1 wherein the compound of formula (II) is selected from the group consisting of 2,6-dimethyl-1,4-diaminobenzene, 2,5-dimethyl-1,4-diaminobenzene, 2,3-dimethyl-1,4-diaminobenzene, 2-methoxy-5-methyl-1,4-diaminobenzene, 2-methoxy-5-methyl-4-beta-aminoethylamino-1-aminobenzene, 2-methyl-5-chloro-4-beta-aminoethylamino-1-aminobenzene, 4,6-dimethoxy-1,3-diaminobenzene, 2,3-dimethyl-4-aminophenol, 2,6-dimethyl-4-aminophenol and ...
		The following compounds with formula (IV) may in particular be cited: ... chloroparaphenylenediamine, 2,3-dimethylparaphenylenediamine, 2,6-dimethylparaphenylenediamine, 2,6-diethylparaphenylenediamine, 2,5-dimethylparaphenylenediamine, 2,6-dimethyl 5-methoxyparaphenylenediamine, N,N-dimethylparaphenylenediamine, N,N-diethylparaphenylenediamine, ...
		The method of claim 4 wherein said para-phenylenediamine is selected from the group consisting of ... 2-methyl-p-phenylenediamine, methoxy-para-phenylenediamine, chloro-para-phenylenediamine, 2,6-dimethyl-para-phenylenediamine, 2,5-dimethyl-para-phenylenediamine, 2,3-dimethyl-para-phenylenediamine, 2-methyl-5-methoxy-para-phenylenediamine, 2,6-dimethyl-5-methoxy-para-phenyldiamine, ...
		methylamine, ... 1,4-diamino-2-methylbenzene, 1,4-diamino-2-methoxybenzene, 1,4-diamino-2-ethoxybenzene, 1,4-diamino-2-chlorobenzene, 1,4-diamino-2,5-dimethylbenzene, 1,4-diamino-2,5-diethylbenzene, 1,4-diamino-2-methyl-5-methoxybenzene, 1,4-diamino-2,5-dimethoxybenzene, ...
		Representative paraphenylenediamines usefully employed as the oxidation base in the present invention include paraphenylenediamine, paratoluylenediamine, methoxyparaphenylenediamine, chloroparaphenylenediamine, 2,6-dimethyl paraphenylenediamine, 2,5-dimethylparaphenylenediamine, 2-methyl-5-methoxy paraphenylenediamine, 2,6-dimethyl-5-methoxy paraphenylenediamine, N,n-dimethyl paraphenylenediamine, 3-methyl-4-amino-N,N-diethylaniline, N,n-di-(beta-hydroxyethyl) paraphenylenediamine, 3-methyl-4-amino-N,N-di-(beta-hydroxyethyl) aniline, 3-chloro-4-amino-N,N-di-(beta-hydroxyethyl) aniline, 4-amino-N,N-(ethyl, carbamylmethyl) aniline, 3-methyl-4-amino-N,N-(ethyl, carbamylmethyl) aniline, ...
		, characterized in that the developer is selected from the group consisting of 1,4-diaminobenzene; 1,4-diamino-2-methylbenzene; 1,4-diamino-2,6-dimethylbenzene; 1,4-diamino-3,5-diethylbenzene; 1,4-diamino-2,5-dimethylbenzene; 1,4-diamino-2,3-dimethylbenzene; 2-chloro-1,4-diaminobenzene; 1,4-diamino-2-(thiophen-2-yl)benzene; 1,4-diamino-2-(thiophen-3-yl)benzene; ...
		Nonlimiting examples of suitable aromatic diamines, aminophenols, naphthols, polyhydric phenols and derivatives thereof, respectively, are the following compounds: ... 2-(4-methylphenyl)-p-phenylenediamine, 2-(2,5-diaminophenyl)-5-methylbenzoic acid, 2-methoxy-p-phenylenediamine, 2,3-dimethyl-p-phenylenediamine, 2,5-dimethyl-p-phenylenediamine, 2-methyl-5-methoxy-p-phenylenediamine, 2,6-methyl-5-methoxy-p-phenylenediamine, 3-methyl-4-amino-N,N-diethylaniline, ...

25
5-nitro-2-amino-xylene [ No CAS ]
[ 6393-01-7 ]

Reference： [1]Chemische Berichte,1890,vol. 23,p. 1021
[2]Chemische Berichte,1902,vol. 35,p. 641

26
[ 95-78-3 ]
diazonium salt from sulfanilic acid [ No CAS ]
[ 6393-01-7 ]

Reference： [1]Journal of the American Chemical Society,1939,vol. 61,p. 1981,1989

27
[ 7647-01-0 ]
[ 36164-92-8 ]
tin [ No CAS ]
[ 6393-01-7 ]

Reference： [1]Chemische Berichte,1887,vol. 20,p. 979

28
[ 7647-01-0 ]
[ 872277-83-3 ]
zinc-powder [ No CAS ]
[ 6393-01-7 ]

Reference： [1]Helvetica Chimica Acta,1938,vol. 21,p. 1579,1605

29
[ 861309-25-3 ]
[ 10034-85-2 ]
[ 64-19-7 ]
[ 6393-01-7 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1922,vol. 429,p. 54
Chemische Berichte,1922,vol. 55,p. 1528

30
[ 7647-01-0 ]
[ 136-21-0 ]
tin [ No CAS ]
[ 6393-01-7 ]
[ 95-68-1 ]

Reference： [1]Chemische Berichte,1880,vol. 13,p. 472
Justus Liebigs Annalen der Chemie,1882,vol. 215,p. 168

31
[ 15568-85-1 ]
[ 6393-01-7 ]
[ 503864-14-0 ]

Reference： [1]Tetrahedron,2002,vol. 58,p. 9095 - 9100

32
[ 119-61-9 ]
[ 6393-01-7 ]
N,N'-dibenzhydrylidene-2,5-dimethyl-benzene-1,4-diamine [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2003,vol. 125,p. 9988 - 9997

33
[ 100-97-0 ]
[ 6393-01-7 ]
[ 106-49-0 ]
[ 529-81-7 ]
C₂₈H₃₀N₄ [ No CAS ]
C₃₉H₄₂N₆ [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 67 - 70

34
[ 851875-39-3 ]
[ 6393-01-7 ]
[4-({4-[2-(4-tert-butoxyoxalyl-phenoxy)-acetylamino]-2,5-dimethyl-phenylcarbamoyl}-methoxy)-phenyl]-oxo-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2005,vol. 13,p. 2981 - 2991

35
[ 81-84-5 ]
[ 6393-01-7 ]
N-(2,5-dimethyl-4-aminophenyl)-naphthalene-1,8-dicarboximide [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2000,vol. 122,p. 7802 - 7810

36
[ 960148-25-8 ]
[ 6393-01-7 ]
C₁₅H₂₂N₄OS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl acetamide; at 20℃;	Preparation of E-2a:1.1 eq of a dioxane solution of 2-isothiocyanato-l-pyrrolidin-l-yl-ethanone are added to E-Ia (100 mg, 0.71 mmol) in 0.5 mL DMA and the mixture is stirred at RT until the reaction is complete. Then 2 eq 2-isothiocyanato-l-(4-methyl-piperazin-l-yl)-ethanone are added in the form of a solution in dioxane and the mixture is stirred again at RT. After the reaction has ended the volatile constituents are removed and the product is isolated by chromatography. (HPLC tRet = 0.0 min; MS [M+H]+: m/z = 506)

Reference： [1]Patent: WO2007/144370,2007,A1 .Location in patent: Page/Page column 89

37
[ 6393-01-7 ]
[ 26863-15-0 ]
C₁₉H₁₉N₂⁽¹⁺⁾*Cl^(1-) [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 7778 - 7781

38
[ 6393-01-7 ]
[ 71190-35-7 ]
C₁₈H₁₈N₃⁽¹⁺⁾*Cl^(1-) [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 7778 - 7781

39
N-(2,4-dinitrophenyl)-4-(9-anthrylvinylene)pyridinium chloride [ No CAS ]
[ 6393-01-7 ]
C₂₉H₂₅N₂⁽¹⁺⁾*Cl^(1-) [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 7778 - 7781

40
[ 6393-01-7 ]
C₂₂H₂₂N₂ [ No CAS ]

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 8653 - 8656

41
[ 6393-01-7 ]
C₂₂H₂₂N₂ [ No CAS ]

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 8653 - 8656

42
[ 6393-01-7 ]
1,4-Dimethyl-3,6-bis-[(E)-naphthalen-1-ylimino]-cyclohexa-1,4-diene [ No CAS ]

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 8653 - 8656

43
[ 6393-01-7 ]
2-[4-(1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-2,5-dimethyl-phenyl]-7-octyl-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2000,vol. 122,p. 7802 - 7810

44
[ 6393-01-7 ]
[ 98515-30-1 ]

Reference： [1]Liebigs Annalen der Chemie,1986,p. 142 - 164

45
[ 6393-01-7 ]
[ 90508-36-4 ]

Reference： [1]Liebigs Annalen der Chemie,1986,p. 142 - 164
[2]Liebigs Annalen der Chemie,1986,p. 142 - 164

46
[ 137-18-8 ]
[ 6393-01-7 ]

Reference： [1]Chemische Berichte,1887,vol. 20,p. 979

47
[ 95-78-3 ]
[ 6393-01-7 ]

Reference： [1]Chemische Berichte,1885,vol. 18,p. 2677,2681
[2]Helvetica Chimica Acta,1938,vol. 21,p. 1579,1605

48
[ 6954-69-4 ]
[ 6393-01-7 ]

Reference： [1]Journal of the American Chemical Society,1934,vol. 56,p. 2089,2090

49
[ 2050-44-4 ]
[ 6393-01-7 ]

Reference： [1]Journal of the American Chemical Society,1934,vol. 56,p. 2089,2090

50
[ 6393-01-7 ]
2,5,2',5'-tetramethyl-1,1'-(2,5-dimethyl-p-phenylene)-bis-pyrrole-3-carboxylic acid [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1934,vol. 56,p. 2089,2090
[2]Journal of the American Chemical Society,1934,vol. 56,p. 2089,2090

51
[ 6393-01-7 ]
[ 16351-66-9 ]

Reference： [1]Journal of the Chemical Society C: Organic,1967,p. 2212 - 2220

52
[ 6298-72-2 ]
[ 6393-01-7 ]

Reference： [1]Helvetica Chimica Acta,1961,vol. 44,p. 367 - 379

53
[ 103905-76-6 ]
[ 6393-01-7 ]

Reference： [1]Helvetica Chimica Acta,1961,vol. 44,p. 367 - 379

54
[ 99361-75-8 ]
[ 6393-01-7 ]

Reference： [1]Helvetica Chimica Acta,1961,vol. 44,p. 367 - 379

55
[ 100143-87-1 ]
[ 6393-01-7 ]

Reference： [1]Helvetica Chimica Acta,1961,vol. 44,p. 367 - 379

56
[ 100254-82-8 ]
[ 6393-01-7 ]

Reference： [1]Helvetica Chimica Acta,1961,vol. 44,p. 367 - 379

57
[ 6393-01-7 ]
[ 598-21-0 ]
C₁₂H₁₄Br₂N₂O₂ [ No CAS ]

Reference： [1]Patent: EP1215205,2002,A1 .Location in patent: Page 28

58
[ 2091-51-2 ]
[ 6393-01-7 ]
[ 731026-31-6 ]

Yield	Reaction Conditions	Operation in experiment
65%	In tetrahydrofuran; at 85℃; for 4 - 5h;	4-Bromomethyl-2,6-di-tert-butyl-phenol (2.42 g, 0.008 mole) was dissolved in 50 ML of dry tetrahydrofuran.. In a separate conical flask 2,5-dimethyl-benzene-1,4-diamine (2.17 g, 0.016 mole) was dissolved in 25 ML of tetrahydrofuran and solution was transferred to a cylindrical funnel with pressure equalizing tube. Three-necked round-bottom flask containing solution of 4-Bromomethyl-2,6-di-tert-butyl-phenol was kept in oil-bath at 85 C. Solution in the flask was continuously stirred with the help of magnetic stirrer. 2,5-dimethyl-para-phenylene diamine solution was added drop-by-drop, from funnel to the flask in acidic medium for a span of 4-5 hours till all the solution was poured out.. The reaction was terminated after that and the final reaction mixture was allowed to attain room temperature.. Product was separated by solvent evaporation.. The product was purified using silica gel column chromatography.. Product was identified by 1H-NMR. The yield of 4-[(4-Amino-2,5-dimethyl-phenylamino)-2,6di-tert-butyl-phenol is 1.86 g (65%).

Reference： [1]Patent: US6770785,2004,B1 .Location in patent: Page column 6-7

59
[ 6393-01-7 ]
[ 589494-02-0 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;ruthenium on aluminium oxide; In ethanol; at 100℃; for 72h;	A solution of 1,3-dimethylphenylene-2,4-diamine (5 g, 36.7 mmol), 5%Ru on Al2O3 in ethanol (100 ml) was shaken under 950 psi hydrogen pressure at 100 C. for 72 hours, filtered and concentrated under reduced pressure to provide the titled compound. MS(CI(+)Q1MS m/z 143 (M+H)+).

Reference： [1]Patent: US2003/229119,2003,A1 .Location in patent: Page 59

60
[ 77971-40-5 ]
[ 6393-01-7 ]
[ 856010-25-8 ]

Yield	Reaction Conditions	Operation in experiment
52%	With potassium carbonate; In acetone; at 80℃; for 4 - 5h;	EXAMPLE 4 This example describes the synthesis of 4-[(4-Amino-2,5-dimethyl-phenylamino)-methyl]-2-benzotriazol-2-yl-phenol. 2,5-dimethyl-para-phenylene diamine (2.1 equivalent, 0.469 g, 0.00345 mole), potassium carbonate (2.2 equivalent, 0.50 g, 0.60361 mole) and 25 ml acetone were magnetically stirred in a 100 ml two-necked round-bottom flask. 2-Benzotriazol-2-yl-4-bromomethyl-phenol (1 equiv., 0.5 g, 0.00164 mole) was dissolved in 50 ml of acetone and solution was transferred to a cylindrical funnel with pressure equalizing tube. Two-necked round-bottomed flask containing solution of 2,5-dimethyl-para-phenylene diamine was kept in oil-bath at 80 C. 2-Benzotriazol-2-yl-4-bromomethyl-phenol solution was added drop-wise, from funnel to the flask for a span of 4-5 hours till all the solution was poured out. After that heating was stopped and the final reaction mixture was allowed to cool at room temperature. The product was separated by column chromatography. The yield was 52%.

Reference： [1]Patent: US2005/143584,2005,A1 .Location in patent: Page/Page column 5

61
[ 5900-58-3 ]
[ 124-09-4 ]
[ 5162-44-7 ]
[ 446-48-0 ]
[ 7209-38-3 ]
[ 74-96-4 ]
[ 4784-77-4 ]
[ 22288-78-4 ]
[ 542-69-8 ]
bromomethyl resin [ No CAS ]
9-fluorenyl-methoxycarbonyl-cyclohexyl alanine [ No CAS ]
[ 462-94-2 ]
[ 1458-98-6 ]
[ 78-77-3 ]
[ 1809-10-5 ]
[ 110-53-2 ]
[ 592-55-2 ]
[ 7328-91-8 ]
[ 871-76-1 ]
[ 105-83-9 ]
[ 144-48-9 ]
[ 929-59-9 ]
[ 107-59-5 ]
[ 5324-30-1 ]
[ 5428-54-6 ]
[ 27129-86-8 ]
[ 2417-72-3 ]
[ 2581-34-2 ]
[ 554-84-7 ]
[ 3385-21-5 ]
[ 126-38-5 ]
[ 636-93-1 ]
[ 88-30-2 ]
[ 620-13-3 ]
[ 823-78-9 ]
[ 5035-82-5 ]
[ 29022-11-5 ]
[ 539-48-0 ]
[ 35661-39-3 ]
[ 26759-46-6 ]
[ 20439-47-8 ]
[ 2615-25-0 ]
[ 6393-01-7 ]
[ 5372-81-6 ]
[ 35661-40-6 ]
[ 100-39-0 ]
[ 611-17-6 ]
[ 23915-07-3 ]
[ 71989-23-6 ]
[ 35737-15-6 ]
[ 2592-95-2 ]
[ 18880-00-7 ]
[ 88681-68-9 ]
[ 100063-22-7 ]
[ 75-03-6 ]
[ 106-94-5 ]
[ 104-81-4 ]
[ 589-10-6 ]
[ 107-15-3 ]
[ 109-76-2 ]
[ 110-60-1 ]
[ 7051-34-5 ]
[ 106-95-6 ]
[ 622-95-7 ]
[ 589-15-1 ]
[ 134-20-3 ]
[ 2550-36-9 ]
[ 89-92-9 ]
[ 456-41-7 ]
[ 766-80-3 ]
[ 459-46-1 ]
[ 874-98-6 ]
[ 402-49-3 ]
[ 870-63-3 ]
[ 85118-01-0 ]
[ 22115-41-9 ]
[ 3958-57-4 ]
[ 100-11-8 ]
[ 107-82-4 ]
[ 6482-24-2 ]
[ 3132-64-7 ]
[ 112883-41-7 ]
[ 3433-80-5 ]
[ 52727-57-8 ]
C₁₈H₁₅N₂O₃PolS [ No CAS ]
C₂₀H₂₀N₃OPolS [ No CAS ]
C₂₃H₁₉N₂O₂PolS [ No CAS ]
C₁₈H₂₃ClN₃OPolS [ No CAS ]
C₂₂H₂₆N₃OPolS [ No CAS ]
C₂₂H₂₃N₂O₅PolS [ No CAS ]
C₂₀H₂₆ClN₂O₃PolS [ No CAS ]
C₂₃H₂₂ClN₂O₃PolS [ No CAS ]
C₂₀H₂₁FN₃O₃PolS [ No CAS ]
C₂₂H₂₉N₂O₃PolS [ No CAS ]
C₂₁H₂₈N₃O₃PolS [ No CAS ]
C₁₉H₂₆N₃O₄PolS₂ [ No CAS ]
C₂₂H₃₀N₃OPolS [ No CAS ]
C₂₁H₂₈N₃O₄PolS [ No CAS ]
C₂₆H₂₆N₃OPolS [ No CAS ]
C₂₃H₁₅ClF₃N₂O₂PolS [ No CAS ]
C₂₄H₂₂N₃O₃PolS [ No CAS ]
C₂₃H₁₆ClF₂N₂O₂PolS [ No CAS ]
C₂₂H₂₂Br₂N₃OPolS [ No CAS ]
C₂₄H₂₆FN₂O₅PolS [ No CAS ]
C₂₅H₂₂FN₂O₄PolS [ No CAS ]
C₂₆H₂₂N₃O₄PolS [ No CAS ]
C₂₅H₂₅ClN₃O₃PolS [ No CAS ]
C₂₅H₁₈ClF₂N₂O₃PolS [ No CAS ]
C₂₉H₂₆N₃O₃PolS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With piperidine; Carbonyldiimidazole; tin-2-ethylhexanoate dihydrate; potassium tert-butylate; water; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; diisopropyl-carbodiimide; dibromotriphenylphosphorane; In DMF (N,N-dimethyl-formamide); dichloromethane; N,N-dimethyl acetamide; 1,2-dichloro-ethane;Combinatorial reaction / High throughput screening (HTS);	EXAMPLE 1 [0213] This example shows the synthesis of a combinatorial library of thioquinazolinone derivatives. [0214] Step 1a: Preparation of Wang Bromide Resin [0215] 40 tea bags containing 2 g each of Wang resin (80 g, 120 mmol) was taken in a 5 L PP container. A solution of triphenylphosphine dibromide (152 g, 0.15 M, 3 eq., 360 mmol) in 2000 ml DCM was added and the solution was shaken at room temperature overnight. The resin was sequentially washed with DCM (4×, 1.5 L each) and diethylether (6×, 1.5 L each) and dried under vacuum, to give the bromo wang resin. [0216] Step 1b: Loading of the Nitrophenol on Bromo Wang [0217] 20 g of the Bromo wang resin (1.5 meq/g) was taken in a 2 L wide-mouthed glass container and 1000 mL DMA was addded to it followed by the addition of the nitro phenol (10 eq., 0.3M, 300 mmol). Potasium t-butoxide (33.46 g, 10 eq., 300 mmol) was then added to it and the bottles were heated at 50 C. overnight. The bags were washed alternatively with DMF (500 mL) and DCM (500 mL) 3 cycles followed by 6 cycles of MeOH (500 mL). The tea bags were then dried overnight in air. The following nitrophenols were used: [0218] 2-METHYL-5-NITROPHENOL [0219] 5-HYDROXY-2-NITROBENZOTRIFLUORIDE [0220] 3-METHYL-4-NITROPHENOL [0221] 2-METHOXY-5-NITROPHENOL [0222] M-NITROPHENOL [0223] Step 1c: Reduction of the Nitro Group to Amine [0224] A 2.0 M solution of tin-2-ethylhexanoate dihydrate was prepared in DMF containing 0.5% H2O. The tea bags were added and the solution is heated at 50 C. for 40 hours. After cooling the bags are washed with DMF/10% HOAc (3×), DMF (3×), 5% DIEA/DCM (2×), DCM (2×) and MeOH (2×) and dried in air overnight. [0225] Step 1d: Coupling N-FMOC Protected Amino Acid to Wang Resin. [0226] 20 g of Wang resin (1.5 meq/g) was placed in a porous polypropylene packet (Tea-bag, 60 mm×60 mm, 65mu) and taken in a 1000 mL plastic bottle. DMF (300 mL), DCM (300 mL), FMOC-Cyclohexyl alanine (70.82 g, 6 eq., 0.3M, 180 mmol), DIC (22.71 g, 6 eq., 180 mmol), HOBt (24.32 g, 6 eq., 180 mmol) were added sequentially. After shaking for 12 hours, the packet was washed alternatively with DMF (500 mL) and DCM (500 mL) 3 cycles followed by 6 cycles of MeOH (500 mL). The packet was then dried overnight in air. The tea bags containing the amino acids were then treated with 20% piperidine/DMF for 2 h at room temperature to deblock the FMOC group. The following amino acids were used: [0227] FMOC-GLY-OH [0228] FMOC-ALA-OH [0229] FMOC-L-ISOLEUCINE [0230] FMOC-L-PHENYLALANINE [0231] FMOC-D-NLE-OH [0232] FMOC-CHA-OH [0233] FMOC-L-TRYPTOPHAN [0234] Step 1e: Coupling of the Diamines to Wang Resin [0235] 20 g of Wang resin (1.5 meq/g) was placed in a porous polypropylene packet (Tea-bag, 60 mm×60 mm, 65mu) and taken in a 1000 mL Nalgene bottle. 600 mL of DCM was added followed by the addition of the carbonyl diimidazole (29.9 g, 6 eq., 0.3M, 180 mmol) and the flasks were shaken at room temperature for 3 hours after which they were decanted and washed with DCM (2×, 600 mL). To these Nalgene bottles were added the diamines (6 eq., 0.4M, 180 mmol) in 450 mL of DCM (0.4M) and they were shaken at room temperature overnight. The diamines used were as follows: [0236] 2,2-DIMETHYL-1,3-PROPANEDIAMINE [0237] 1,3-CYCLOHEXANEDIAMINE [0238] (1R,2R)-(-)-1,2-DIAMINOCYCLOHEXANE [0239] TRANS-1,4-DIAMINOCYCLOHEXANE [0240] P-XYLYLENEDIAMINE [0241] 1,4-BIS(3-AMINOPROPYL)PIPERAZINE [0242] ETHYLENEDIAMINE [0243] 1,3-DIAMINOPROPANE [0244] 1,8-DIAMINO-3,6-DIOXAOCTANE [0245] 1,4-DIAMINOBUTANE [0246] 1,5-DIAMINOPENTANE [0247] 1,6-HEXANEDIAMINE [0248] N,N-BIS(3-AMINOPROPYL)METHYLAMINE [0249] 2,2'-THIOBIS(ETHYLAMINE) [0250] 2,5-DIMETHYL-1,4-PHENYLENEDIAMINE [0251] After shaking overnight, the packets was washed alternatively with DMF (500 mL) and DCM (500 mL) 3 cycles followed by 6 cycles of MeOH (500 mL). The packet was then dried in air. [0252] Step 2: Formation of the Isothiocyanate [0253] The o-amino benzoate ester (136 g, 10 eq., 900 mmol) was taken in a 5 L wide-mouthed glass bottle and 2.7 L of dichloroethane was added to it (0.3M). The following esters were used: [0254] METHYL ANTHRANILATE [0255] METHYL 2-AMINO-4-CHLOROBENZOATE [0256] 2-AMINO-4,5-DIMETHOXYBENZOIC ACID [0257] METHYL ESTER [0258] METHYL 3,4,5-TRIMETHOXYANTHRANILATE [0259] DIMETHYL AMINOTEREPHTHALATE [0260] METHYL 2-AMINO-5-BROMOBENZOATE [0261] METHYL 3-AMINOTHIOPHENE-2-CARBOXYLATE [0262] METHYL 3-AMINO-5-PHENYLTHIOPHENE-2-CARBOXYLATE [0263] Thiocarbonyl diimidazole (160 g, 10 eq., 900 mmol) was added to it and the solution was heated at 55 C. overnight to form the isothiocyanate. [0264] Step 3: Formation of the Thioquinazolinone [0265] The next day the tea bags containing the amino acids, diamines and the amino phenols on wang resin (90 mmol) was added to the isothiocyanate solution from reaction 2 and the glass bottles were heated at 55 C. overnight. After cooling the bags was washed alternatively with DMF (2000 mL) and DCM (2000 mL) 3 cycles followed by 6 cycles of MeOH...

Reference： [1]Patent: US2004/102629,2004,A1 .Location in patent: Page 16-18

62
[ 6393-01-7 ]
[ 532-55-8 ]
1,4-di(benzoylthiocarbamoylamino)-2,5-dimethylbenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
98.6%	In ethyl acetate;	1,4-di(benzoylthiocarbamoylamino)-2,5-dimethylbenzene 2,5-Dimethyl-p-phenylenediamine (0.340 g, 2.5 mM) was dissolved in 30 ml of ethyl acetate, and 2 equivalents of benzoylisothiocyanate (0.816 g, 5 mM) were added. The mixture was stirred at room temperature for 10 minutes. After cooling, the reaction mixture was filtered, and washed with ethyl acetate/n-hexane to obtain 1.14 g (98.6% yield) of a colorless crystal of compound A-26. Melting point: 228 C. (dec.) 1 H-NMR (DMSO-d6) ppm delta=2.26 (6H, s, phi-CH3 x 2) delta=7.53-7.70 (12H, m, --C6 H2 --, C6 H5 -- x 2) delta=11.69 (2H, broad s, --NH-- x 2) delta=12.28 (2H, broad s, --NH-- x 2)

Reference： [1]Patent: US5723075,1998,A

63
[ 57146-54-0 ]
[ 6393-01-7 ]
[ 226947-08-6 ]

Reference： [1]Polyhedron,1999,vol. 18,p. 1221 - 1227

64
[ 6393-01-7 ]
2,5-dimethyl-1,4-benzenebis(diazonium) tetrafluoroborate [ No CAS ]

Reference： [1]Journal of Fluorine Chemistry,2008,vol. 129,p. 1076 - 1082

65
[ 108-86-1 ]
[ 6393-01-7 ]
[ 721400-23-3 ]

Yield	Reaction Conditions	Operation in experiment
62%	With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; In toluene; at 80℃; for 5h;	(1) Synthesis of Intermediate E; 1.36 g (10.0 mmol) of <strong>[6393-01-7]2,5-dimethyl-1,4-phenylenediamine</strong> and 3.77 g (24.0 mmol) of 4-bromobenzene were dissolved in 50 M of toluene. 2.88 g (30.0 mmol) of sodium t-butoxide, 0.388 g (0.40 mmol) of Pd(dba)2, and 0.08 g (0.40 mmol) of tri-t-butylphosphine((t-Bu)3P) were added to the solution, and the mixture was stirred at 80 C, for 5 hours. The resultant mixture was cooled to room temperature, and then 50 M of water was added thereto, and the resultant was subjected to extraction three times, using 20 M of ethyl ether. A collected organic layer was dried using magnesium sulfate, and the residue prepared by removing the solvent was separated and purified, using a silica gel column chromatography, to obtain 1.78 g of Intermediate E (Yield: 62 %). 1H NMR (CDCl3, 400MHz) delta (ppm) 7.28-6.89 (m, 12H), 5.43 (s, 2H), 2.15 (s, 3H); 13C NMR (CDCl3, 100MHz) delta (ppm) 147.5, 139.2, 134.9, 129.3, 121.0, 117.5, 18.2.

Reference： [1]Patent: EP2060574,2009,A1 .Location in patent: Page/Page column 19

66
[ 106-38-7 ]
[ 6393-01-7 ]
[ 1151857-31-6 ]

Yield	Reaction Conditions	Operation in experiment
68%	With sodium t-butanolate;tri-tert-butyl phosphine; bis(dibenzylideneacetone)-palladium(0); In toluene; at 80℃; for 5h;	(1) Synthesis of Intermediate A; 1.36 g (10.0 mmol) of <strong>[6393-01-7]2,5-dimethyl-1,4-phenylenediamine</strong> and 4.10 g (24.0 mmol) of 4-bromotoluene were dissolved in 50 M of toluene. 2.88 g (30.0 mmol) of sodium t-butoxide, 0.388 g (0.40 mmol) of Pd(dba)2 and 0.08 g (0.40 mmol) of tri-t-butylphosphine((t-Bu)3P) were added to the solution, and the mixture was stirred at 80 C, for 5 hours. The resultant mixture was cooled to room temperature, and then 50 M of water was added thereto. The resultant mixture was subjected to extraction three times, using 20 M of ethyl ether. A collected organic layer was dried using magnesium sulfate, and the residue (prepared by removing the solvent) was separated and purified using a silica gel column chromatography, to obtain 2.15 g of Intermediate A (Yield: 68 %). 1H NMR (CDCl3, 400MHz) delta (ppm) 7.24-7.33 (m, 4H), 7.09 (s, 2H), 6.85-6.78 (m, 4H), 5.25 (bs, 2H), 2.32 (s, 6H), 2.17 (s, 6H); 13C NMR (CDCl3, 100MHz) delta (ppm) 145.8, 133.2, 128.5, 127.8, 123.8, 122.5, 116.8, 17.6, 15.7.

Reference： [1]Patent: EP2060574,2009,A1 .Location in patent: Page/Page column 16

67
[ 92-66-0 ]
[ 6393-01-7 ]
[ 1151857-34-9 ]

Yield	Reaction Conditions	Operation in experiment
71%	With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; In toluene; at 80℃; for 5h;	(1) Synthesis of Intermediate C; 1.36 g (10.0 mmol) of <strong>[6393-01-7]2,5-dimethyl-1,4-phenylenediamine</strong> and 5.13 g (22.0 mmol) of 4-bromobiphenyl was dissolved in 50 M of toluene. 2.88 g (30.0 mmol) of sodium t-butoxide, 0.388 g (0.40 mmol) of Pd(dba)2, and 0.08 g (0.40 mmol) of tri-t-butylphosphine((t-Bu)3P) were added to the solution, and the mixture was stirred at 80 C, for 5 hours. The resultant mixture was cooled to room temperature, and then 50 M of water was added thereto, and the resultant was subjected to extraction three times, using 20 M of ethyl ether. A collected organic layer was dried using magnesium sulfate, and the residue prepared by removing the solvent was separated and purified, using a silica gel column chromatography, to obtain 3.13 g of Intermediate C (Yield: 71 %). 1H NMR (CDCl3, 400MHz) delta (ppm) 7.24-7.04 (m, 14H), 6.75-6.58 (m, 4H), 5.12 (bs, 2H), 2.17 (s, 6H); 13C NMR (CDCl3, 100MHz) delta (ppm) 145.8, 133.2, 131.5, 129.7, 128.5, 127.8, 124.3, 123.8, 122.5, 119.5, 116.8, 17.6.

Reference： [1]Patent: EP2060574,2009,A1 .Location in patent: Page/Page column 17-18

68
[ 81-86-7 ]
[ 6393-01-7 ]
[ 1163177-02-3 ]

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 8372 - 8373

69
[ 6393-01-7 ]
[ 368-66-1 ]
[ 88945-41-9 ]
[ 1340547-28-5 ]

Yield	Reaction Conditions	Operation in experiment
87%		General procedure: To a Schlenck flask, set with reflux, CH2Cl2 (2.5 mL), primary amine 2 (0.00345 mol) and methyl N-(cyanomethyl)-formimidate 1 (0.338 g, 0.00345 mol) were added under an argon atmosphere at rt. The reaction mixture was kept under reflux and after that, the mixture was cooled down to rt, and then to 0 C on an ice bath. Afterwards corresponding triazine (0.00345 mol) was added, and the mixture continued to stir at the same temperature for 15-20 min and then refluxed. After the product formation is completed, the solvent was evaporated to dryness and the residue was purified by column chromatography (EtOAc) to give purines. In a case of all aromatic and heteroaromatic amines, after the addition of triazine at 0 C, catalytic amount of TMSOTf (about three drops) was added. For the synthesis of purines 8 the 20% excess of 4 was generated.

Reference： [1]Tetrahedron,2011,vol. 67,p. 8321 - 8330

70
[ 6393-01-7 ]
[ 215309-56-1 ]
[ 1391420-83-9 ]

Reference： [1]Journal of the American Chemical Society,2012,vol. 134,p. 12430 - 12433

71
[ 6393-01-7 ]
[ 215309-56-1 ]
[ 1391420-84-0 ]

Reference： [1]Journal of the American Chemical Society,2012,vol. 134,p. 12430 - 12433

72
[ 1074-24-4 ]
[ 6393-01-7 ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 6653 - 6656

73
[ 64-18-6 ]
[ 6393-01-7 ]
2,5-dimethyl-1,4-phenylenediformamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	for 12h;Reflux;	2.2.1 Synthesis of diformamide ligand 2e 4,4'-(ethane-1,2-diyl)dianiline (4.7 mmol, 1.0 g) was dissolved in HCOOH (10 mL) and the mixture was heated under reflux for 12 h. After removal of the solvent, ethane (20 mL) was added to get a pale solid, which was collected by ?ltration, and washed with ethane and dried under vacuum. Yield: 0.78 g, 62%. 1H NMR (400 MHz, d6-DMSO): delta 2.80 (s, 4H, CH2), 7.14 (d, J = 7.2 Hz, 4H, Ar-H), 7.48 (d, J = 7.6 Hz, 4H, Ar-H), 8.25 (s, 1 H, CHOcis), 8.72 (d, J = 10.8 Hz, 1 H, CHOtrans), 10.04 (s, 1 H, NHtrans), 10.09 (br s, 1 H, NHcis). 13C NMR (100.6 MHz, d-DMSO): delta 36.53 (s, CH2), 119.13, 128.76, 136.13, 136.75 (s, Ar), 159.43 (CHO). Anal. Calcd for C16H12N2: C, 82.73; H, 5.21; N, 12.06. Found: C, 82.65; H, 5.16; N, 11.95.

Reference： [1]Dyes and Pigments,2012,vol. 95,p. 485 - 490

74
[ 6393-01-7 ]
[ 1009-13-8 ]

Reference： [1]Dyes and Pigments,2012,vol. 95,p. 485 - 490

75
[ 6393-01-7 ]
C₂₂H₈Au₂F₁₀N₂⁽²⁺⁾ [ No CAS ]

Reference： [1]Dyes and Pigments,2012,vol. 95,p. 485 - 490

76
[ 6393-01-7 ]
[ 6258-06-6 ]
[ 1426065-12-4 ]

Reference： [1]ACS Medicinal Chemistry Letters,2013,vol. 4,p. 408 - 413
[2]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 225 - 225

77
[ 6393-01-7 ]
[ 6258-06-6 ]
sodium 4,4'-((2,5-dimethyl-1,4-phenylene)bis(azanediyl))bis(1-amino-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate) [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2013,vol. 4,p. 408 - 413
[2]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 225 - 225

78
[ 6393-01-7 ]
[ 1107-00-2 ]
C₃₅H₂₆F₆N₄O₄ [ No CAS ]

Reference： [1]Macromolecules,2014,vol. 47,p. 3254 - 3262

79
[ 6393-01-7 ]
[ 2421-28-5 ]
C₃₃H₂₆N₄O₅ [ No CAS ]

Reference： [1]Macromolecules,2014,vol. 47,p. 3254 - 3262

80
[ 6393-01-7 ]
(4-diethylamino-2,5-dimethylphenyl)carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Patent: EP1628666,2015,B1

81
[ 24424-99-5 ]
[ 6393-01-7 ]
(4-amino-2,5-dimethylphenyl)carbamic acid tert-butyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90%	With triethylamine; In tetrahydrofuran; at 20℃;	1. (4-Amino-2,5-dimethyl-phenyl)-carbamic acid tert-butyl ester (40) To a solution of 2,5-dimethyl-benzene-1,4-diamine (30 mmol, 4.1 g) in 40 mL THF, boc anhydride (33 mmol, 7.2 g) and TEA (45 mmol, 6.26 mL) were added respectively. A fter stirring at room temperature overnight, the reaction mixture was concentrated to remove THF, and the residue was re-dissolved in water and ethyl acetate. The aqueous layer was extracted with ethyl acetate (3x 80 mL). The organic layers were combined and dried over Na2SO4. After removal of the solvent, the crude product was purified by using flash chromatography (5-50% ethyl acetate/ hexane) to give the title compound 40 (over 90% yield).

Reference： [1]Patent: EP1628666,2015,B1 .Location in patent: Paragraph 0200-0201

82
[ 6393-01-7 ]
N,N-diethyl-2,5-dimethylbenzene-1,4-diamine trifluoroacetate [ No CAS ]

Reference： [1]Patent: EP1628666,2015,B1

83
[ 6393-01-7 ]
dimethyl 2,2'-((2,5-dimethyl-1,4-phenylene)bis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 6410 - 6421

84
[ 6393-01-7 ]
2,2′-((2,5-dimethyl-1,4-phenylene)bis(((4-methoxyphenyl)-sulfonyl)azanediyl))diacetic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 6410 - 6421

85
[ 6393-01-7 ]
[ 98-68-0 ]
N,N'-(2,5-dimethyl-1,4-phenylene)bis(4-methoxybenzenesulfonamide) [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 6410 - 6421

86
[ 6393-01-7 ]
[ 39178-35-3 ]
N,N'-(2,5-dimethyl-1,4-phenylene)diisonicotinamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76.77%	With pyridine; at 25℃; for 120h;	Isonicotinoyl chloride hydrochloride (2.94mmol) was reacted with <strong>[6393-01-7]2,5-dimethyl-1,4-phenylenediamine</strong> (1.47mmol) in 50ml of pyridine at 25C for five days. The colourless product so obtained was filtered, washed with water at least three times to remove the byproduct pyridine hydrochloride and dried in vacuo at 60C. Yield (76.77%). Anal. Calc. for C20H18N4O2: C, 69.35; H, 5.24; N, 16.17. Found: C, 69.29; H, 5.25; N, 16.18%. 1H NMR (DMSO-d6): delta 10.17 (s, 2H, NHCO), 8.80 (d, 4H, J=5.90Hz), 7.89 (d, 4H, J=5.60Hz), 7.28 (s, 2H), 2.22 (s, 6H) ppm. 13C NMR (DMSO-d6): delta 164.46, 150.82, 141.98, 134.29, 132.18, 128.91, 122.00, 17.85ppm. I.R (cm-1): nu(NH), 3287; nu(C=O), 1650. ESI-MS peak at m/z 347.14 corresponding to [M+H+].
76.77%	With pyridine; at 25℃; for 120h;	Isonicotinoyl chloride hydrochloride (2.94mmol) was reacted with <strong>[6393-01-7]2,5-dimethyl-1,4-phenylenediamine</strong> (1.47mmol) in 50mL of pyridine at 25C for five days. The colorless product so obtained was filtered, washed with water at least three times to remove byproduct pyridine hydrochloride and dried in vacuo at 60C. Yield (76.77%). Anal. Calc. for C20H18N4O2: C, 69.35; H, 5.24; N, 16.17. Found: C, 69.29; H, 5.25; N, 16.18. 1H NMR (DMSO-d6): delta 10.17 (s, 2H, NHCO), 8.80 (d, 4H, J=5.90Hz), 7.89 (d, 4H, J=5.60Hz), 7.28 (s, 2H), 2.22 (s, 6H) ppm. 13C NMR (DMSO-d6): delta 164.46, 150.82, 141.98, 134.29, 132.18, 128.91, 122.00, 17.85ppm. I.R (cm-1): nu(NH), 3287; nu(C=O), 1650. ESI-MS peak at m/z 347.14 corresponding to [M+H+].

Reference： [1]Polyhedron,2016,vol. 112,p. 104 - 108
[2]Polyhedron,2019,vol. 157,p. 262 - 266

87
[ 6393-01-7 ]
[ 90-02-8 ]
C₂₂H₂₀N₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	In ethanol; for 8h;Reflux;	136 mg, 1 mmol of <strong>[6393-01-7]2,5-dimethyl-1,4-phenylenediamine</strong> and 268 mg, 2.2 mmol of salicylaldehyde were taken in 15 mL of ethanol in a 25 mL round bottom flask. The mixture was heated at reflux for 8 h, during this time it turned deep orange and an orange solid is precipitated. After completion the reaction mixture was cooled to room temperature and further kept in refrigerator overnight. The orange microcrystalline precipitate was filtered while cold and washed thoroughly with cold ethanol and ether. The solid was dried in air to a stable mass. 282 mg, (82%) of the pure product was recovered. 1H NMR (400 MHz, CDCl3) delta 13.48 (s, 2H), 8.63 (s, 2H),7.50-7.37 (m, 4H), 7.06 (t, J = 4.0 Hz, 4H), 6.98 (t, J = 7.5 Hz, 2H), 2.44 (s, 6H). 13C NMR (100 MHz, CDCl3) delta 161.6, 161.2, 145.8, 133.1, 132.2, 131.2, 119.8, 119.3, 119.1, 117.2, 18.0. HRMS (ESI): Calcd. for C22H20N2O2: 344.1525, Found: 345.1593 [M+H]+.

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 125,p. 1064 - 1075

88
4-amino-2,5-dimethyl-2'-methylazobenzene [ No CAS ]
[ 6393-01-7 ]

Yield	Reaction Conditions	Operation in experiment
98.39%	With 5%-palladium/activated carbon; at 55 - 80℃; under 7500.75 Torr; for 6h;pH 8 - 8.5;Autoclave;	Hydrolysis reaction: The suspension of 4-amino-2,5-dimethyl-2'-methylazobenzene was transferred directly to a 2 L autoclave without taking out the solid, and the pH was adjusted to 8 to 8.5 2.0 g of 5% Pd / C catalyst containing 50% of solid content was added to the autoclave. The autoclave was replaced with nitrogen after replacing the air with nitrogen. The temperature was raised to 55 C with stirring, and the pressure was 1.0 MPa, speed 600r / min, temperature 80 for 6h, when the reaction material is not hydrogen, the hydrogenation reaction is finished for 2h, then the catalyst is removed by hot filtration to obtain the filtrate containing reducing products 2,5 -dimethyl-1,4-phenylenediamine and o-toluidine

Reference： [1]Patent: CN103508900,2016,B .Location in patent: Paragraph 0042; 0053

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[ CAS No. 6393-01-7 ] {[proInfo.proName]}

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[ 6393-01-7 ] Synthesis Path-Downstream 1~88

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