[ CAS No. 13680-35-8 ]

Name: 13680-35-8|4,4-Methylenebis(2,6-diethylaniline)|98%
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Quality Control of [ 13680-35-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 13680-35-8 ]

CAS No. :	13680-35-8	MDL No. :	MFCD00071552
Formula :	C₂₁H₃₀N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NWIVYGKSHSJHEF-UHFFFAOYSA-N
M.W :	310.48	Pubchem ID :	83656
Synonyms :

Calculated chemistry of [ 13680-35-8 ]

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.8
TPSA :	52.04 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	5.67
Log Po/w (WLOGP) :	4.71
Log Po/w (MLOGP) :	4.62
Log Po/w (SILICOS-IT) :	5.98
Consensus Log Po/w :	4.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.33
Solubility :	0.00146 mg/ml ; 0.00000471 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.53
Solubility :	0.0000921 mg/ml ; 0.000000297 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.75
Solubility :	0.00000548 mg/ml ; 0.0000000177 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Safety of [ 13680-35-8 ]

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

Application In Synthesis of [ 13680-35-8 ]

* 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.

Upstream synthesis route of [ 13680-35-8 ]
Downstream synthetic route of [ 13680-35-8 ]

[ 13680-35-8 ] Synthesis Path-Upstream 1~1

1
[ 13680-35-8 ]
[ 106246-33-7 ]

Yield	Reaction Conditions	Operation in experiment
99.3%	Stage #1: With hydrogenchloride In water at 20℃; for 0.25 h; Stage #2: With dihydrogen peroxide In water at 45 - 65℃; for 3 h;	310 g (1 mol) of 4,4'-methylene-bis(2,6-diethylaniline) (MDEA) was charged to a three-necked flask provided with a stirrer, thermometer and a dropping funnel. 292.5 g (2.4 mol) of 30percent hydrochloric acid was added through a dropping funnel at room temperature and stirred for 15 minutes. After being completely dissolved, 255.5 grams (2.1 moles) of 30percent hydrochloric acid was added, the temperature was maintained at 45 ° C and 262.3 g (2.7 mol) of 35percent hydrogen peroxide was added dropwise for 2 hours. After completion of the addition, the temperature was raised to 65 ° C. The reaction was maintained for 1 hour, and allowed to cool to below 10 ° C for 10 hours. The solids and liquids were separated by pressure filtration. The separated acid was stored at an analytical level and then stored for use in the synthesis of 4,4'-methylenebis(2,6-diethylaniline) (MDEA). The solids were added to a three-necked flask and 200 grams of water was added. Then 280 grams of 31percent liquid base was added and stirred. After neutralization, the water was separated by cooling, the obtained solid was recrystallized from methanol by a conventional method. The obtained white particle crystals were the target product. By high performance liquid chromatography, the content of 4,4'-methylenebis(3-chloro-2,6-diethylaniline) was 95.8percent. The content of 3,5-dichloro-4,4'-methylenebis(2,6-diethylaniline) was 0.5percent. The content of 3-chloro-4,4'-methylene-bis-(2,6-diethylaniline) was 1.3percent. Repeat the steps in Example 1.After the neutralization is completed, the solid obtained by separating the water is cooled,A fraction of 7-8 /245-250 ° C was collected using a rectification column of 0.5×0.5 magnetic rings in a 30×2.5 cm.Its 4,4'-methylene-bis-(3-chloro-2,6-diethylaniline) content is 99.3percent.The distillation yield is 95percent,This product can meet the needs of users of high-end polyurethane products.
92.8%	at 50 - 55℃;	The resulting 4,4'-methylene-bis- (2,6-diethylaniline) was added to the reaction flask and 350 g of acetic acid was added. The mixture was heated to 50-55 ° C with stirring, Methylene-bis- (3-chloro-2,6-diethylaniline) content of ≥ 95percent to stop chlorine, after the end of the reaction to 30 ° C, adding 200ml water, with 30percent And to pH = 7, filtered to give crude 4,4'-methylene-bis (3-chloro-2,6-diethylaniline). The obtained crude 4,4'-methylene-bis (3-chloro-2,6-diethylaniline) was dissolved in 250 g of ethanol, decolorized with activated charcoal, crystallized and dried to give 176 g of 4,4'-methylene- Bis (3-chloro-2,6-diethylaniline). The yield of 92.8percent, purity (HPLC) 98.6percent,

Reference： [1] Patent: CN108329212, 2018, A, . Location in patent: Paragraph 0040-0045
[2] Patent: CN105693526, 2016, A, . Location in patent: Paragraph 0028; 0030; 0031

[ 13680-35-8 ] Synthesis Path-Downstream 1~23

2
[ 13680-35-8 ]
[ 122-60-1 ]
1-{4-[3,5-diethyl-4-(2-hydroxy-3-phenoxy-propylamino)-benzyl]-2,6-diethyl-phenylamino}-3-phenoxy-propan-2-ol [ No CAS ]

Reference： [1]Applied Spectroscopy,2002,vol. 56,p. 1413 - 1421

3
[ 39621-11-9 ]
[ 13680-35-8 ]
(6-[(E)-4-(3,5-Diethyl-4-[1-(6-hydroxymethyl-pyridin-2-yl)-meth-(E)-ylidene]-amino}-benzyl)-2,6-diethyl-phenylimino]-methyl}-pyridin-2-yl)-methanol [ No CAS ]

Reference： [1]Chemical Communications,2003,p. 2666 - 2667

4
[ 91-02-1 ]
[ 13680-35-8 ]
4,4'-methylene-N,N'-(phenyl-2-pyridinylmethlene)-bis(2,6-diethyl-anil) [ No CAS ]

Reference： [1]Journal of Organometallic Chemistry,2004,vol. 689,p. 43 - 49

5
[ 1121-60-4 ]
[ 13680-35-8 ]
4,4'-methylene-N,N'-(2-pyridinylmethylene)-bis(2,6-diethylanil) [ No CAS ]

Reference： [1]Journal of Organometallic Chemistry,2005,vol. 690,p. 1739 - 1749
[2]Chemistry - A European Journal,2006,vol. 12,p. 4919 - 4927

6
[ 5470-96-2 ]
[ 13680-35-8 ]
C₄₁H₄₀N₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
50%	In ethanol; at 20℃; for 24h;	To a stirred solution of 2-quinolinecarboxaldehyde (0.068g, 0.43 mmol) in ethanol (30 ml) at room temperature was added dropwise an ethanolic solution of 4,4'-methylen(2,6-diethylaniline) (0.0667g, 0.215 mmol). After the addition was complete, the reaction mixture was stirred at room temperature for 24 hours. The resultant precipitate was filtered off, washed with ethanol and dried in vacuo under P4O10 to afford 0.063g (50%) of yellow solid. Mass spectrum (FAB): m/z = 589 [M+H]+ Elemental analysis calculated (%) for C41H40N4 : C: 83.6, H: 6.8, N: 9.5 ; found: C: 83.4, H: 6.8, N: 9.5. 1H NMR (300MHz, CD3CN, 298 K): a = 8.60 (1H, br, Hi), 8.44 (1H, d, J = 8.6 Hz, H3/4), 8.32 (2H, br, H3/4, H9), 7.90 (1H, d, J = 8.5 Hz, H6/7), 7.80 (1H, t, J = 7.9 Hz, H5/8), 7.64 (1H, t, J = 7.9 Hz, H6/7), 6.98 (2H, s, HPh), 3.96 (1H, s, central CH2), 2.53 (4H, qd, J= 7.5 Hz, CH2), 1.14 (6H, t, J = 7. 5 Hz, CH3). IR: O = 2961 (s), 2927 (m), 2870 (m), 1630 (s), 1594 (m), 1559 (m), 1501 (m), 1453 (s), 1427 (m), 1376 (m), 1306 (w), 1255 (w), 1235 (w), 1198 (s), 1142 (s), 1112 (m), 1079 (w), 1059 (w), 1014 (w), 982 (w), 953 (w), 932 (w), 888 (s), 878 (s), 868 (w), 835 (vs), 788 (m), 770 (m), 740 (vs), 702 (m) cm-1.

Reference： [1]Patent: WO2005/33119,2005,A1 .Location in patent: Page/Page column 30-31

7
[ 13680-35-8 ]
[ 78-93-3 ]
C₂₅H₃₆N₂ [ No CAS ]
[ 910915-11-6 ]

Yield	Reaction Conditions	Operation in experiment
94.7%Chromat.	With Amberlist-15; In hexanes; at 40℃; for 49h;Heating / reflux;	EXAMPLE 8 A two-liter three neck round bottom flask was equipped with a magnetic stirrer, a heating mantle, a thermocouple, a glass stopper and a Dean Stark trap fitted with a condenser. 4,4'-Methylenebis(2,6-diethylbenzeneamine) (310.5 g, 1.00 mol) and methyl ethyl ketone (450 mL, 350 g, 4.85 mol) were added to the flask. This mixture was stirred at 40 C. to dissolve the 4,4'-methylenebis(2,6-diethylbenzeneamine). Hexanes (300 mL) and Amberlyst-15 (15.54 g) were added to the flask. The mixture was heated to reflux, and water was removed as an azeotrope in the Dean Stark trap. Samples were periodically taken and analyzed by gas chromatography (GC). N,N'-di-sec-butylidene-4,4'-methylenebis(2,6-diethylbenzeneamine) was formed in 94.7% yield. GC results are summarized in Table 1; units for the diamine, monoimine, and diimine are GC area percent. TABLE 1 Time at reflux Water collected Diamine Monoimine Diimine 0 hr 0 g 95.8 4.0 0 3 hr 9.0 g 64.6 31.6 3.6 19 hr 33.0 g 4.5 33.1 62.1 22 hr 36.0 g 2.0 24.9 72.9 26 hr 39.6 g 1.1 16.8 81.8 26 hr 39.7 g 0.7 14.8 84.3 29 hr 41.1 g 0.3 9.6 89.9 49 hr 42.3 g 0.5 4.4 94.7

Reference： [1]Patent: US2006/217567,2006,A1 .Location in patent: Page/Page column 14

8
[ 13680-35-8 ]
[ 78-93-3 ]
N-sec-butyl-4,4'-methylenebis(2,6-diethylbenzeneamine) [ No CAS ]
[ 910915-05-8 ]

Yield	Reaction Conditions	Operation in experiment
4%Chromat.; 96%Chromat.	With hydrogen;Pt(S)/C; In toluene; at 22 - 130℃; under 6448.83 Torr; for 19.5h;Autoclave;Product distribution / selectivity;	4,4'-Methylenebis(2,6-dimethylbenzeneamine) (1.25 g), methyl ethyl ketone (15 g), Pt(S)/C (0.10 g), and toluene (40.0 g) were charged into reactor. The reactor was purged 3 times with 110 psig (8.60×105 Pa) of H2 at 22 C. The reaction mixture was then stirred at 22 C. under 110 psig (8.60×105 Pa) of H2 for 4.5 hours. GC (conditions: 100 C./5 minutes/10 C.-minute/270 C.) showed 35% conversion of 4,4'-methylenebis(2,6-dimethylbenzeneamine). The reaction mixture was then stirred for 4 hours at 60 C., after which GC showed 79.5% conversion of 4,4'-methylenebis(2,6-dimethylbenzeneamine). The reaction mixture was then stirred for 11 hours at 130 C., after which GC showed 100% conversion of 4,4'-methylenebis(2,6-dimethylbenzeneamine), and a 96% yield of N,N'-di-sec-butyl-4,4'-methylenebis(2,6-dimethylbenzeneamine); the remaining 4% was determined to be N-sec-butyl-4,4'-methylenebis(2,6-dimethylbenzeneamine). The product was observed to be water-white in color, and the structure of the product was confirmed by GC-MS.

Reference： [1]Patent: US2006/217567,2006,A1 .Location in patent: Page/Page column 18

9
[ 13680-35-8 ]
[ 78-93-3 ]
[ 910915-05-8 ]

Yield	Reaction Conditions	Operation in experiment
94%Chromat.	With amberlyst-15; hydrogen;Pt(S)/C; at 22 - 95℃; under 7224.57 Torr; for 3h;Autoclave;Product distribution / selectivity;	4,4'-Methylenebis(2,6-diethylbenzeneamine) (4.0 g), Pt(S)/C (0.2 g), sulfonated divinylbenzene/styrene copolymer (0.2 g; H ion form, sold as Amberlyst-15 by Rohm and Haas Company, Philadelphia, Pa.), and methyl ethyl ketone (50 g) were charged into a 100 mL metal autoclave at 22 C. The closed autoclave was purged 3 times with 125 psig (9.63×105 Pa) of H2 at 22 C. to remove traces of air. The reaction mixture was then heated at 95 C. under 125 psig (9.63×105 Pa) of H2 for 3 hours (until no further H2 uptake was observed). The product mixture was cooled to 22 C. and degassed. A diluted product sample was analyzed by gas chromatography (GC; 180 C. for 5 minutes at 10 C. per minute rate; final temperature, 270 C.). The GC data (normalization method) showed 100% conversion of 4,4'-methylenebis(2,6-diethylbenzeneamine) and a 94% yield of N,N'-di-sec-butyl-4,4'-methylenebis(2,6-diethylbenzeneamine). NMR analysis (with internal standard) of a neat product sample showed a purity of 94.75%.
86%Chromat.	With amberlyst-15; hydrogen;Pt(S)/C; In tetrahydrofuran; at 22 - 120℃; under 5414.51 - 7224.57 Torr; for 5h;Autoclave;Product distribution / selectivity;	4,4'-Methylenebis(2,6-diethylbenzeneamine) (3 g), Pt(S)/C (0.3 g), Amberlyst-15 (0.3 g), methyl ethyl ketone (25 g), and tetrahydrofuran (THF; 25 g) were charged into a 100 mL metal autoclave at 22 C. The closed autoclave was purged 3 times with 90 psig (7.22×105 Pa) of H2 at 22 C. The reaction mixture was then heated at 100-120 C. under 125 psig (9.63×105 Pa) of H2 for 5 hrs (until no further H2 uptake was observed). The product mixture was cooled to 22 C. and degassed. A diluted product sample was analyzed by GC (180 C. for 5 minutes at 10 C. per minute rate; final temperature, 270 C.). The GC data (normalization method) showed 100% conversion of 4,4'-methylenebis(2,6-diethylbenzeneamine), and an 86% yield of N,N'-di-sec-butyl-4,4'-methylenebis(2,6-diethylbenzeneamine).

Reference： [1]Patent: US2006/217567,2006,A1 .Location in patent: Page/Page column 13
[2]Patent: US2006/217567,2006,A1 .Location in patent: Page/Page column 13

10
[ 13680-35-8 ]
[ 67-64-1 ]
N-isopropylidene-4,4'-methylenebis(2,6-diethylbenzeneamine) [ No CAS ]
[ 910915-14-9 ]

Yield	Reaction Conditions	Operation in experiment
	With amberlyst-15; for 24h;Molecular sieve; Heating / reflux;	A two-liter three neck round bottom flask was equipped with a heating mantle, a thermocouple, a glass stopper and a condenser. 4,4'-Methylenebis(2,6-diethylbenzeneamine) (200 g, 0.644 mol) and acetone (200 mL, 158 g, 2.72 mol) were added to the flask. After the 4,4'-methylenebis(2,6-diethylbenzeneamine) had dissolved in the acetone, molecular sieves (200 g) and Amberlyst-15 (20 g) were added to the flask. Molecular sieves were used to remove water as it formed in the reaction. The mixture was heated to reflux. Samples were periodically taken and analyzed by GC. After 24 hours, 18% of the starting diamine remained. The reaction mixture was filtered, and returned to the reaction flask. Fresh molecular sieves (200 g) and fresh Amberlyst-15 (20 g) were added to the filtered mixture in the reaction flask. More acetone (170 mL) was also added to the reaction mixture. GC analysis of this mixture showed 94.4 area % N,N'-diisopropylidene-4,4'-methylenebis(2,6-diethylbenzeneamine), 3.7 area % N-isopropylidene-4,4'-methylenebis(2,6-diethylbenzeneamine), and 0.2 area % 4,4'-methylenebis(2,6-diethylbenzeneamine).

Reference： [1]Patent: US2006/217567,2006,A1 .Location in patent: Page/Page column 14

11
[ 13680-35-8 ]
[ 90-02-8 ]
[ 849704-38-7 ]

Yield	Reaction Conditions	Operation in experiment
95%	toluene-4-sulfonic acid; In methanol; for 12h;Heating / reflux;	2.44 g (20 mmol) of salicylaldehyde dissolved in a methanol solution was added to3.10 g (10 mmol) of 4,4-methylene-bis-2,6-diethylaniline dissolved in a methanol solution. 0.01 g of p-toluenesulfonic acid was added to the resultant solution and then the reaction solution was refluxed for 12 hours. During the refluxing, the reaction solution became gradually transparent and after 12 hours a yellow solid was obtained. The obtained compound was filtered using a filter paper and twice washed using methanol. As a result, 4.93 g of a yellow solid was obtained (Yield: 95%).[200] 1H-NMR(400.13MHz, CDCl3, ppm): d = 13.59(s, 2H, HO-Ph), 8.35(s, 2H, H-C=N-), 7.43(m, 2H, aryl), 7.20(m, 4H, aryl), 6.99(s, 4H, aryl), 6.88(t, 2H, aryl), 3.95(s, 2H, (N-2,6-(Et)2Ph)2-CH2), 2.55(q, 8eta, N-2,6-(CH3CH ^Ph), 1.15(q, 12eta, N-2,6-(CH 3Ceta2)2Ph);[201] 3 '3 C-NMR (100.62MHz, CDCl3, ppm): d = 167.7, 161.2, 146.0, 138.4, 138.2, 135.0, 130.9, 130.7, 127.4, 119.1, 118.6, 41.7, 35.4, 25.3.

Reference： [1]Patent: WO2007/61268,2007,A1 .Location in patent: Page/Page column 18-19

12
[ 24623-65-2 ]
[ 13680-35-8 ]
[ 937721-14-7 ]

Yield	Reaction Conditions	Operation in experiment
95%	toluene-4-sulfonic acid; In methanol; for 12h;Heating / reflux;	3.56 g (20 mmol) of 3-t-butylsalicylaldehyde dissolved in a methanol solution was added to 3.10 g (10 mmol) of 4,4-methylene-2,6-diethylaniline dissolved in a methanol solution. 0.01 g of p-toluenesulfonic acid was added to the resultant solution and then the reaction solution was refluxed for 12 hours. During the refluxing, the reaction solution became gradually transparent and after 12 hours a yellow solid was obtained. The obtained compound was filtered using a filter paper and twice washed using methanol. As a result, 5.99 g of a yellow solid was obtained (Yield: 95%).[244] 1 H-NMR(400.13MHz, CDCl3, ppm): d = 13.68(s, 2H, HO-Ph), 8.34(s, 2H, H-C=N-), 7.41(m, 2H, aryl), 7.18(m, 2H, aryl), 6.98(s, 4H, aryl), 6.88(t, 2H, aryl), 3.94(s, 2H, (N-2,6-(CH3)2Ph)2-CH2), 2.53(q, 8eta, N-2,6-(CH3CH ^Ph), 1.48(s, 18eta, (CH ^ Ph), 1.15(t, 12eta, N-2,6-(CH 3Ceta2)2Ph); 13 C-NMR (100.62MHz, CDCl3, ppm): d = 167.2, 160.7, 145.5, 137.9, 137.7,134.5, 130.5, 130.3, 127.0, 118.6, 118.1, 41.3, 35.0, 29.4, 24.9, 15.0.

Reference： [1]Patent: WO2007/61268,2007,A1 .Location in patent: Page/Page column 22-23

13
[ 39621-11-9 ]
[ 64443-05-6 ]
[ 13680-35-8 ]
2C₃₅H₄₀N₄O₂*2Cu⁽¹⁺⁾*2F₆P^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
36%		6-Hydroxymethylpyridine-2-carboxaldehyde (0.137 g, 1.0 mmol) was dissolved in dry methanol (15 ml) with 4,4' methylene bis 2,6 diethyl aniline (0.155 g, 0.5 mmol). The pale yellow solution was left stirring at room temperature under nitrogen for 30 min. Then [Cu(MeCN)4][PF6] (0.018 g, 0.5 mmol) dissolved in dry methanol (5 ml) was added to the solution under a blanket of nitrogen. The solution, which quickly becomes red-brown in colour, was stirred at room temperature under nitrogen for 15 hours. The red-brown solid which precipitated was filtered off under vacuum and washed with diethyl ether (2 cm3). The product was dried under vacuum over P2O5 to constant weight. (0.27 g, 36%) Positive-ion FAB: m/z 1369 ([Cu2(L4)2(PF6)]+), 1224 ([Cu2(L4)2]+) 1H NMR (CD2Cl2, 400 MHz, 298K) : d 8.50 (1H, s, Him), 8.26 (1H, t, J=7.8 Hz, H4), 8.12 (1H, d, J=7.8 Hz, H3), 7.89 (1H, d, J=7.8 Hz, H5), 7.14 (1H, s, HPh), 6. 58 (1H, s, HPh), 4.35 (1H, dd, J=14.1, 4.1 Hz CH2OH), 3.95 (1H, br d, J=13.8 Hz CH2OH), 3.92 (1H, s, CH2spacer), 3.07 (1H, br s, OH) 2.59 (2H, m, CH2Me), 1.91 (2H, m, CH2Me), 1.03 (3H, t, J=7.4 Hz, Me), 0.64 (3H, t, J=7.3 Hz, Me) ppm. lmax/nm (MeCN) 466 (e/mol-1dm-3cm-1 3x104) MLCT nmax/cm-1 3500-3000w, 2962m, 1615m, 1583m, 1461m, 1428m, 1399m, 1339m, 1316m, 1194m, 1140m, 1083m, 1003m, 979m, 920m, 880m, 844s, 789m, 735m, 648M, 607m

Reference： [1]Patent: WO2005/33119,2005,A1 .Location in patent: Page/Page column 20

14
[ 108-31-6 ]
[ 13680-35-8 ]
[ 105357-12-8 ]

Yield	Reaction Conditions	Operation in experiment
96%		Maleic anhydride (21.6 g, 220 mmol) was dissolved in toluene (150 ml). To this solution was added methylene- l,l-bis(2,6-diethylaniline) (Lonzacure, 31 g, 100 mmol available from Lonza Group of Switzerland) over a 10 minute period. The solution appeared orange immediately, then changed to a cherry red as the diamine continued to be added. The solution then became bi-phasic with the lower phase becoming a thick amber liquid and then setting up to a purple-gray solid. Methanesulfonic acid (2.5 g) was added. The solution was refluxed for about 90 minutes and 3.6 ml water was collected in a Dean-Stark trap. The reaction solution at this point appeared yellow-orange. The solution was washed with sodium bicarbonate, then treated with MgStheta4 and passed over Sitheta2. Removal of toluene by rotary evaporation afforded the corresponding bismaleimide in 96% yield. The BMI compound was subjected to thermogravimetric analysis (TGA). The retained weight at 3000C (TGA ramp rate = 100C / min., air purge) was 98.1% and the decomposition onset was at 525C. Infrared spectrum included absorptions at 3472, 3098, 2968, 1708, 1600, 1475, 1375, 1150, 1060, 826, and 691 wavenumbers.

Reference： [1]Patent: WO2010/19832,2010,A2 .Location in patent: Page/Page column 46

15
[ 950-81-2 ]
[ 13680-35-8 ]
[ 1296869-06-1 ]

Yield	Reaction Conditions	Operation in experiment
41.4%	With formic acid; In methanol; for 4h;Reflux; Inert atmosphere;	General procedure: A methanolic solution of antipyrine-4-carboxaldehyde (0.432 g, 2 mmol) was added to a methanolic solution of 4,4'-methylene bis-(2,6-dimethyl aniline) (0.254 g, 1 mmol) in a 50 mL Schlenk flask under a nitrogen atmosphere. A catalytic amount of formic acid was added and the reaction mixture was kept at refluxing temperature for 4 h, and then cooled to room temperature. A pale yellow solid was separated by filtration and purified by column chromatography using hexane/ethyl acetate as eluant (8:2 v/v). The product (L1) was dried under vacuum at room temperature and stored in a vacuum desiccator. The reactions involved in the preparation of the ligands are outlined in Fig. 1. Yield: 46.3%.

Reference： [1]Journal of Organometallic Chemistry,2011,vol. 696,p. 1887 - 1894

16
[ 12107-56-1 ]
[ 950-81-2 ]
[ 13680-35-8 ]
[ 1296869-09-4 ]

Reference： [1]Journal of Organometallic Chemistry,2011,vol. 696,p. 1887 - 1894

17
[ 50-00-0 ]
[ 579-66-8 ]
[ 5266-85-3 ]
M-MIPADEA [ No CAS ]
[ 16298-38-7 ]
[ 13680-35-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; In water; isopropyl alcohol; at 60℃; for 5.5h;Product distribution / selectivity;	Comparative Example 2Synthesis of M-MIPADEAThe conditions of Example 1 were used except that the amine mixture was 2-methyl-6-isopropylaniline (MIPA) and 2,6-diethylaniline (DEA). A series of reactions was conducted in which the MIPA to DEA ratio was varied using 14.71 ml of Formalin Solution as the source of formaldehyde. The quantities used are shown below. TABLE 1 Starting Materials Reaction Products Example MIPA, g DEA, g MMIPA % MDEA % Hybrid % 2.1 8.3 41.5 2.8 74.9 22.3 2.2 16.7 33.3 7.8 49.7 42.5 2.3 25 25 21.0 29.0 49.0 2.4 33.3 16.7 37.7 9.9 52.4 Note: acid mix=127 ml of a mix of 194 ml propan-2-ol, 359 ml water, 85.2 ml of conc. Sulphuric acid TABLE 2 Example Stability to crystallisation 2.1 Crystallised immediately after rotary film evaporation 2.2 Crystallised within 1 hour of isolation 2.3 Crystallised after 3 days 2.4 Crystallised after 2 weeks The product from Example 2.4 showed some liquid phase after 2 weeks, but the majority of the product had crystallised and the mix could not be poured out of its vessel without first warming to melt the crystals.
	With sulfuric acid; In water; isopropyl alcohol; at 60℃; for 5.5h;Product distribution / selectivity;	Comparative Example 2Synthesis of M-MIPADEAThe conditions of Example 1 were used except that the amine mixture was 2-methyl-6-isopropylaniline (MIPA) and 2,6-diethylaniline (DEA). A series of reactions was conducted in which the MIPA to DEA ratio was varied using 14.71 ml of Formalin Solution as the source of formaldehyde. The quantities used are shown below. TABLE 1 Starting Materials Reaction Products Example MIPA, g DEA, g MMIPA % MDEA % Hybrid % 2.1 8.3 41.5 2.8 74.9 22.3 2.2 16.7 33.3 7.8 49.7 42.5 2.3 25 25 21.0 29.0 49.0 2.4 33.3 16.7 37.7 9.9 52.4 Note: acid mix=127 ml of a mix of 194 ml propan-2-ol, 359 ml water, 85.2 ml of conc. Sulphuric acid TABLE 2 Example Stability to crystallisation 2.1 Crystallised immediately after rotary film evaporation 2.2 Crystallised within 1 hour of isolation 2.3 Crystallised after 3 days 2.4 Crystallised after 2 weeks The product from Example 2.4 showed some liquid phase after 2 weeks, but the majority of the product had crystallised and the mix could not be poured out of its vessel without first warming to melt the crystals.

Reference： [1]Patent: US2012/316262,2012,A1 .Location in patent: Page/Page column 3
[2]Patent: US2012/316262,2012,A1 .Location in patent: Page/Page column 3

18
[ 50-00-0 ]
[ 579-66-8 ]
[ 5266-85-3 ]
M-MIPADEA [ No CAS ]
[ 13680-35-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; In water; isopropyl alcohol; at 60℃; for 5.5h;Product distribution / selectivity;	Comparative Example 2Synthesis of M-MIPADEAThe conditions of Example 1 were used except that the amine mixture was 2-methyl-6-isopropylaniline (MIPA) and 2,6-diethylaniline (DEA). A series of reactions was conducted in which the MIPA to DEA ratio was varied using 14.71 ml of Formalin Solution as the source of formaldehyde. The quantities used are shown below. TABLE 1 Starting Materials Reaction Products Example MIPA, g DEA, g MMIPA % MDEA % Hybrid % 2.1 8.3 41.5 2.8 74.9 22.3 2.2 16.7 33.3 7.8 49.7 42.5 2.3 25 25 21.0 29.0 49.0 2.4 33.3 16.7 37.7 9.9 52.4 Note: acid mix=127 ml of a mix of 194 ml propan-2-ol, 359 ml water, 85.2 ml of conc. Sulphuric acid TABLE 2 Example Stability to crystallisation 2.1 Crystallised immediately after rotary film evaporation 2.2 Crystallised within 1 hour of isolation 2.3 Crystallised after 3 days 2.4 Crystallised after 2 weeks The product from Example 2.4 showed some liquid phase after 2 weeks, but the majority of the product had crystallised and the mix could not be poured out of its vessel without first warming to melt the crystals.

Reference： [1]Patent: US2012/316262,2012,A1 .Location in patent: Page/Page column 3

19
[ 50-00-0 ]
[ 579-66-8 ]
[ 13680-35-8 ]

Yield	Reaction Conditions	Operation in experiment
		Add 600ml of water and 85ml of hydrochloric acid (36%) in a glass reaction flask. Nitrogen gas was added and 149g of 2,6-diethylaniline was added dropwise. The mixture was stirred for 30 minutes, heated to 50-55 C, % Formaldehyde solution, after heating up to 90 ~ 95 reaction for 2 hours, after the end of the reaction temperature to 30 C, with 30% liquid alkali and PH = 7, filtered 4,4 '- methylene - (2,6-diethylaniline)

Reference： [1]Patent: CN105693526,2016,A .Location in patent: Paragraph 0029

20
[ 13680-35-8 ]
[ 106246-33-7 ]

Yield	Reaction Conditions	Operation in experiment
99.3%		310 g (1 mol) of 4,4'-methylene-bis(2,6-diethylaniline) (MDEA) was charged to a three-necked flask provided with a stirrer, thermometer and a dropping funnel. 292.5 g (2.4 mol) of 30% hydrochloric acid was added through a dropping funnel at room temperature and stirred for 15 minutes. After being completely dissolved, 255.5 grams (2.1 moles) of 30% hydrochloric acid was added, the temperature was maintained at 45 C and 262.3 g (2.7 mol) of 35% hydrogen peroxide was added dropwise for 2 hours. After completion of the addition, the temperature was raised to 65 C. The reaction was maintained for 1 hour, and allowed to cool to below 10 C for 10 hours. The solids and liquids were separated by pressure filtration. The separated acid was stored at an analytical level and then stored for use in the synthesis of 4,4'-methylenebis(2,6-diethylaniline) (MDEA). The solids were added to a three-necked flask and 200 grams of water was added. Then 280 grams of 31% liquid base was added and stirred. After neutralization, the water was separated by cooling, the obtained solid was recrystallized from methanol by a conventional method. The obtained white particle crystals were the target product. By high performance liquid chromatography, the content of 4,4'-methylenebis(3-chloro-2,6-diethylaniline) was 95.8%. The content of 3,5-dichloro-4,4'-methylenebis(2,6-diethylaniline) was 0.5%. The content of 3-chloro-4,4'-methylene-bis-(2,6-diethylaniline) was 1.3%. Repeat the steps in Example 1.After the neutralization is completed, the solid obtained by separating the water is cooled,A fraction of 7-8 /245-250 C was collected using a rectification column of 0.5×0.5 magnetic rings in a 30×2.5 cm.Its 4,4'-methylene-bis-(3-chloro-2,6-diethylaniline) content is 99.3%.The distillation yield is 95%,This product can meet the needs of users of high-end polyurethane products.
92.8%	With chlorine; acetic acid; at 50 - 55℃;	The resulting 4,4'-methylene-bis- (2,6-diethylaniline) was added to the reaction flask and 350 g of acetic acid was added. The mixture was heated to 50-55 C with stirring, Methylene-bis- (3-chloro-2,6-diethylaniline) content of ? 95% to stop chlorine, after the end of the reaction to 30 C, adding 200ml water, with 30% And to pH = 7, filtered to give crude 4,4'-methylene-bis (3-chloro-2,6-diethylaniline). The obtained crude 4,4'-methylene-bis (3-chloro-2,6-diethylaniline) was dissolved in 250 g of ethanol, decolorized with activated charcoal, crystallized and dried to give 176 g of 4,4'-methylene- Bis (3-chloro-2,6-diethylaniline). The yield of 92.8%, purity (HPLC) 98.6%,

Reference： [1]Patent: CN108329212,2018,A .Location in patent: Paragraph 0040-0045
[2]Patent: CN105693526,2016,A .Location in patent: Paragraph 0028; 0030; 0031

21
[ 13680-35-8 ]
[ 86-52-2 ]
4′-methylenebis(2,6-diethyl-N-(naphthalen-1-ylmethyl)aniline) [ No CAS ]

Reference： [1]CrystEngComm,2017,vol. 20,p. 323 - 327

22
[ 50-00-0 ]
[ 13680-35-8 ]
C₆₆H₉₀N₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
99%	In 1-methyl-pyrrolidin-2-one; at 100 - 150℃; for 12h;	A 1,3,5-hexahydrotriazine triamine curative agent was synthesized from 4,4?-methylenebis (2,6-diethylanaline) (<strong>[13680-35-8]MBDA</strong>) and PF in a single-pot method. First, 0.1 moles of <strong>[13680-35-8]MBDA</strong> and 50 mL of NMP were added to a 100 mL round bottom flask equipped with a magnetic stir rod, heated to 1000 C., and stirred at 200 RPM. PF (0.1 moles) was separately dissolved into 50 mL NMP and then added slowly by transfer pipette to the heated, open vessel until complete addition. After homogenization the temperature was increased to 1500 C. and allowed to react for 12 hours. At completion, products were removed from heat, precipitated into dc-ionized water and, and filtered under vacuum on a Buchner thnnel. The product was then washed three times with a 1 wt % NaOH solution and another three times with dc-ionized watet Finally, the final product was dried in vacuo for 12 hours at 1000 C. to produce a cream-yellow solid.10118] Notes10119] Reagent Quantities: 0.05-0.2 moles10120] Reaction Temperatures: 25-180 C.10121] Reaction Times: 12-24 hoursj0122] Yield: 70-99%

Reference： [1]Patent: US2019/127515,2019,A1 .Location in patent: Paragraph 0116; 0117; 0118; 0119; 0120; 0121; 0122

23
[ 13680-35-8 ]
[ 60469-05-8 ]

Yield	Reaction Conditions	Operation in experiment
	With Ru/Al2O3; hydrogen; In cyclohexane; at 110℃; under 15001.5 Torr;	<strong>[13680-35-8]4,4'-methylenebis(2,6-diethylaniline)</strong> (M-DEA for short) was used as a raw material, and cyclohexane was used as a solvent to prepare a raw material reaction liquid having a concentration of 1.7 mol/L.(2) Hydrogenation reduction reaction operating conditions:The high-purity hydrogen gas and the raw material reaction liquid are simultaneously introduced into the micro-mixer 1 to be dispersed and mixed under the condition of a temperature of 110 C and a pressure of 2 MPa.The molar ratio of hydrogen to M-DEA is 10:1, and the micro-packed bed jacket is heated to 110 C.The reaction pressure is 2 MPa, and the hydrogenation reaction is started, and the gas-liquid mixed fluid is flowed into the filled average diameter.A micro-packed bed 2 of 150 mum lanthanum trioxide catalyst (Ru/Al 2 O 3 , Ru content 5%) was subjected to a hydrogenation reduction reaction in a micro-packed bed, and the reaction mixture was further allowed to stand in the time-delay pipe 3 for another 2 min. The reaction product enters the gas-liquid separation tank 4, and the liquid phase product is separated from the lower outlet of the gas-liquid separation tank.Continuous operation for 500h, the reaction result: the conversion rate of M-DEA is 99.5-100%,The selectivity of the product is 99.1 to 99.8%.

Reference： [1]Patent: CN109928884,2019,A .Location in patent: Paragraph 0065-0073

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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
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H280	Contains gas under pressure; may explode if heated
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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
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H311	Toxic in contact with skin
H312	Harmful in contact with skin
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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
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H332	Harmful if inhaled
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H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
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H336	May cause drowsiness or dizziness
H340	May cause genetic defects
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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
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H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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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. 13680-35-8 ]

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[ 13680-35-8 ] Synthesis Path-Upstream 1~1

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