[ CAS No. 637-31-0 ] {[proInfo.proName]}

Name: 637-31-0|Bis(4-dimethylaminophenyl)amine|98%
Brand: Ambeed
SKU: A342545
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Quality Control of [ 637-31-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 637-31-0 ]

Product Details of [ 637-31-0 ]

CAS No. :	637-31-0	MDL No. :	MFCD00059291
Formula :	C₁₆H₂₁N₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPGZNKGKCSYBGK-UHFFFAOYSA-N
M.W :	255.36	Pubchem ID :	69473
Synonyms :

Calculated chemistry of [ 637-31-0 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.4
TPSA :	18.51 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0277 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0414 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.19
Solubility :	0.00164 mg/ml ; 0.00000643 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Safety of [ 637-31-0 ]

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

Application In Synthesis of [ 637-31-0 ]

* 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 [ 637-31-0 ]
Downstream synthetic route of [ 637-31-0 ]

[ 637-31-0 ] Synthesis Path-Upstream 1~1

1
[ 637-31-0 ]
[ 76-83-5 ]
[ 4486-05-9 ]

Reference： [1] Chemische Berichte, 1919, vol. 52, p. 897

[ 637-31-0 ] Synthesis Path-Downstream 1~67

1
[ 60-29-7 ]
[ 637-31-0 ]
[ 2877-78-3 ]

Reference： [1]Chemische Berichte,1915,vol. 48,p. 1110

2
[ 637-31-0 ]
[ 13916-80-8 ]

Reference： [1]Chemische Berichte,1915,vol. 48,p. 1110
[2]Chemische Berichte,1915,vol. 48,p. 1110

3
[ 637-31-0 ]
[ 2150-58-5 ]

Reference： [1]Chemische Berichte,1915,vol. 48,p. 1110

4
[ 637-31-0 ]
[ 2877-78-3 ]

Reference： [1]Chemische Berichte,1920,vol. 53,p. 1319
[2]Chemische Berichte,1920,vol. 53,p. 1319
[3]Chemische Berichte,1920,vol. 53,p. 1319
[4]Chemische Berichte,1920,vol. 53,p. 1319
[5]Chemische Berichte,1920,vol. 53,p. 1319
[6]Chemische Berichte,1920,vol. 53,p. 1319
[7]Chemische Berichte,1915,vol. 48,p. 1110

5
[ 637-31-0 ]
[ 1990-18-7 ]

Reference： [1]Chemische Berichte,1915,vol. 48,p. 1110

6
[ 1589-82-8 ]
[ 4486-05-9 ]
[ 637-31-0 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1927,vol. 454,p. 3,5

7
[ 807306-71-4 ]
[ 637-31-0 ]

Reference： [1]Doklady Bolgarskoi Akademii Nauk,1952,vol. 5,p. 13,14, 16
[2]Doklady Bolgarskoi Akademii Nauk,1952,vol. 5,p. 13,14, 16

8
[ 637-31-0 ]
[ 108-24-7 ]
[ 32047-95-3 ]

Reference： [1]Chemische Berichte,1915,vol. 48,p. 1110

9
[ 60-29-7 ]
[ 637-31-0 ]
[ 76-83-5 ]
[ 861572-35-2 ]

Reference： [1]Chemische Berichte,1919,vol. 52,p. 897

10
[ 637-31-0 ]
[ 76-83-5 ]
[ 861572-35-2 ]

Reference： [1]Chemische Berichte,1919,vol. 52,p. 897
[2]Chemische Berichte,1919,vol. 52,p. 897

11
[ 637-31-0 ]
[ 76-83-5 ]
[ 4486-05-9 ]

Reference： [1]Chemische Berichte,1919,vol. 52,p. 897

12
[ 60-29-7 ]
[ 637-31-0 ]
[ 106-51-4 ]
[ 2877-78-3 ]

Reference： [1]Chemische Berichte,1915,vol. 48,p. 1110

13
[ 637-31-0 ]
[ 74-88-4 ]
[ 4979-36-6 ]

Reference： [1]Chemische Berichte,1959,vol. 92,p. 245,251

14
[ 462-06-6 ]
[ 637-31-0 ]
[ 64634-56-6 ]

Reference： [1]Journal of Organometallic Chemistry,1977,vol. 136,p. 185 - 200

15
[ 637-31-0 ]
[ 637-88-7 ]
[ 55087-74-6 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1986,vol. 59,p. 803 - 808

16
[ 7647-01-0 ]
[ 1990-18-7 ]
silver oxide [ No CAS ]
zinc dust [ No CAS ]
[ 637-31-0 ]
[ 2877-78-3 ]

Reference： [1]Chemische Berichte,1915,vol. 48,p. 1110

17
[ 60-29-7 ]
[ 7732-18-5 ]
[ 1990-18-7 ]
[ 2150-58-5 ]
[ 637-31-0 ]
[ 124-40-3 ]

Reference： [1]Chemische Berichte,1915,vol. 48,p. 1110

18
[ 7647-01-0 ]
[ 13916-80-8 ]
tin dichloride [ No CAS ]
[ 637-31-0 ]
[ 7664-41-7 ]

Reference： [1]Chemische Berichte,1915,vol. 48,p. 1110

20
[ 637-31-0 ]
[ 64-19-7 ]
sodium nitrite [ No CAS ]
mineral acid [ No CAS ]
[ 13916-80-8 ]

Reference： [1]Chemische Berichte,1920,vol. 53,p. 1319

21
[ 60-29-7 ]
[ 637-31-0 ]
potassium ferricyanide [ No CAS ]
aqueous alkali [ No CAS ]
[ 2150-58-5 ]

Reference： [1]Chemische Berichte,1920,vol. 53,p. 1319

22
[ 4486-05-9 ]
alkyl magnesium halide [ No CAS ]
[ 637-31-0 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1927,vol. 454,p. 3,5

23
zinc chloride-double salt of Bindschedler's green [ No CAS ]
[ 637-31-0 ]

Reference： [1]Chemische Berichte,1915,vol. 48,p. 1110

24
zinc double salt of dimethylphenylene green [ No CAS ]
[ 637-31-0 ]

Reference： [1]Chemische Berichte,1883,vol. 16,p. 871

25
[ 60-29-7 ]
[ 637-31-0 ]
palladium black [ No CAS ]
[ 2877-78-3 ]

Reference： [1]Chemische Berichte,1915,vol. 48,p. 1110

26
[ 64-17-5 ]
[ 637-31-0 ]
[ 71-43-2 ]
thallium(III)-chloride [ No CAS ]
[ 4486-05-9 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1927,vol. 454,p. 36

27
[ 110-86-1 ]
[ 60-29-7 ]
[ 637-31-0 ]
silver oxide [ No CAS ]
sodium sulfate [ No CAS ]
[ 2150-58-5 ]
[ 1990-18-7 ]

Reference： [1]Chemische Berichte,1920,vol. 53,p. 1319

28
[ 60-29-7 ]
[ 637-31-0 ]
lead dioxide [ No CAS ]
[ 2877-78-3 ]
[ 1990-18-7 ]

Reference： [1]Chemische Berichte,1920,vol. 53,p. 1319

29
[ 60-29-7 ]
[ 637-31-0 ]
silver oxide [ No CAS ]
[ 2877-78-3 ]
[ 1990-18-7 ]

Reference： [1]Chemische Berichte,1920,vol. 53,p. 1319

30
[ 64-17-5 ]
[ 807306-71-4 ]
Raney nickel [ No CAS ]
[ 637-31-0 ]

Reference： [1]Doklady Bolgarskoi Akademii Nauk,1952,vol. 5,p. 13,14, 16

31
[ 807306-71-4 ]
Raney nickel [ No CAS ]
aqueous NaOH [ No CAS ]
[ 637-31-0 ]

Reference： [1]Doklady Bolgarskoi Akademii Nauk,1952,vol. 5,p. 13,14, 16

32
[ 4486-05-9 ]
acid [ No CAS ]
tin dichloride [ No CAS ]
[ 637-31-0 ]

Reference： [1]Chemische Berichte,1883,vol. 16,p. 871

33
[ 7647-01-0 ]
[ 861572-35-2 ]
[ 76-84-6 ]
[ 637-31-0 ]

Reference： [1]Chemische Berichte,1919,vol. 52,p. 897

34
[ 637-31-0 ]
iodine [ No CAS ]
[ 20192-48-7 ]

Reference： [1]Chemische Berichte,1959,vol. 92,p. 245,251

35
[ 637-31-0 ]
AgClO₄ [ No CAS ]
bis-(4-dimethylamino-phenyl)-ammoniumyl; perchlorate [ No CAS ]

Reference： [1]Chemische Berichte,1959,vol. 92,p. 245,251

36
[ 109-72-8 ]
[ 586-77-6 ]
[ 100-23-2 ]
[ 637-31-0 ]

Reference： [1]Tetrahedron Letters,2003,vol. 44,p. 7549 - 7552

37
[ 626-39-1 ]
[ 637-31-0 ]
N,N,N',N',N'',N''-hexakis[4-(dimethylamino)phenyl]-1,3,5-benzenetriamine [ No CAS ]

Reference： [1]Journal of Physical Chemistry A,2004,vol. 108,p. 5715 - 5720

38
[ 637-31-0 ]
[ 861572-35-2 ]

Reference： [1]Chemische Berichte,1915,vol. 48,p. 1110

39
[ 637-31-0 ]
N-(4-dimethylamino-phenyl)-N,N',N'-trimethyl-N,N'-cyclohexa-2,5-diene-1,4-diylidene-di-ammonium; diperchlorate [ No CAS ]

Reference： [1]Chemische Berichte,1959,vol. 92,p. 245,251

40
[ 637-31-0 ]
bis-(4-dimethylamino-phenyl)-methyl-ammoniumyl; perchlorate [ No CAS ]

Reference： [1]Chemische Berichte,1959,vol. 92,p. 245,251

Yield	Reaction Conditions	Operation in experiment
		The following compounds are exemplary of N-(R, R-phenyl)-N-(R1, R2 -phenyl)amines useful in the practice of this invention. Diphenylamine, ... 3,3'-Diethyl-5,5'-dinonyldiphenylamine, 3-Chloro-N-phenylaniline, 4-Dimethylamino-N-phenylaniline, Methyl-2-anilinobenzoate, 4,4'-Bis(dimethylamino)diphenylamine, 4-Acetamido-N-phenylaniline, 4,4'-Diacetamidodiphenylamine, 4,4'-Bis(diethylamino)diphenylamine, ...

42
[ 637-31-0 ]
[ 51389-84-5 ]
[ 67697-66-9 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 56 Following a procedure similar to that described in Example 1A but employing 3.1 g of 2-(1-ethyl-2-methyl-3-indolylcarbonyl)benzoic acid and 3.0 g of <strong>[637-31-0]4,4'-bis(dimethylamino)diphenylamine</strong> there was obtained 1.8 g of 3-(1-ethyl-2-methyl-3-indolyl)-3-[N-(4-dimethylaminophenyl)-N-(4-dimethylamino)phenylamino]phthalide, m.p. 76-85 C. A toluene solution of the product contacted with acidic clay or phenolic resin developed a grape-colored image.

Reference： [1]Patent: US4182714,1980,A

43
[ 21528-31-4 ]
[ 637-31-0 ]
[ 67699-14-3 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 26 Following a procedure similar to that described in Example 4 but employing 5.2 g. of 2-[4-(dimethylamino)benzoyl]benzoic acid and 7.0 g. of 4,4'-bis-(dimethylamino)diphenylamine there was obtained 10.7 g. of 3-[4-(dimethylamino)phenyl]-3-[N-(4-dimethylaminophenyl)-N-(4-dimethylamino)phenylamino]phthalide, m.p. 67-143 C. A toluene solution of the product contacted with acidic clay or phenolic resin developed a brown-colored image.

Reference： [1]Patent: US4168378,1979,A

44
[ 52830-65-6 ]
[ 637-31-0 ]
3-[4-(diethylamino)-2-methylphenyl]-3-{N,N-bis[4-(dimethylamino)phenyl]amino}phthalide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		A. Following a procedure similar to that described in Example 4 but employing 3.1 g. of 2-[4-(diethylamino)-2-methylbenzoyl]benzoic acid and 3.0 g. of <strong>[637-31-0]4,4'-bis(dimethylamino)diphenylamine</strong> there was obtained 2.95 g. of 3-[4-(diethylamino)-2-methylphenyl]-3-[N-(4-dimethylaminophenyl)-N-(4-dimethylaminophenyl)amino]phthalide, m.p. 67-83.5 C. A toluene solution of the product contacted with acidic clay or phenolic resin developed a black-colored image.

Reference： [1]Patent: US4168378,1979,A

45
[ 21528-24-5 ]
[ 637-31-0 ]
[ 67699-29-0 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 44 Following a procedure similar to that described in Example 4 but employing 6.2 g. of 5-dimethylamino-2-[4-(dimethylamino)benzoyl]benzoic acid and 5.0 g. of 4,4'-bis-(dimethylamino)diphenylamine there was obtained 6.6 g. of 6-dimethylamino-3-[4-(dimethylamino)phenyl]-3-[N-(4-dimethylaminophenyl)-N-(4-dimethylamino)phenylamino]phthalide, m.p. 86-92 C. A toluene solution of the product contacted with acidic clay or phenolic resin developed a brown-colored image which changed to green on clay after fluorescent light exposure.

Reference： [1]Patent: US4168378,1979,A

46
[ 1336-21-6 ]
2-[4-(diethylamino)-2-methylbenzoyl]-3-pyridinecarboxylic acid [ No CAS ]
[ 637-31-0 ]
[ 55586-94-2 ]
[ 78496-05-6 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; acetic anhydride; In acetone; toluene;	EXAMPLE 3 A mixture containing 2.0 g. of an isomer mixture comprising 3-[4-(diethylamino)-2-methylbenzoyl]-2-pyridinecarboxylic acid and 2-[4-(diethylamino)-2-methylbenzoyl]-3-pyridinecarboxylic acid, 0.81 g. of <strong>[637-31-0]4,4'-bis(dimethylamino)diphenylamine</strong>, 6 ml. of acetic anhydride and 0.5 ml. of pyridine was stirred 1 hour at room temperature and then poured into 200 ml. of 5% aqueous ammonium hydroxide and 100 ml. of toluene. The toluene layer was separated, washed with water and saturated aqueous sodium chloride and evaporated to dryness under vacuum. The residue was slurried in a minimum amount of acetone to give 0.5 g. of an isomer mixture comprising 7-[4-(diethylamino)-2-methylphenyl]-7-{bis[4-(dimethylamino)phenyl]amino}furo[3,4-b]pyridine-5(7H)-one and 5-[4-(diethylamino)-2-methylphenyl]5-{bis[4-(dimethylamino)phenyl]amino}furo[3,4-b]pyridine-7(5H)-one, as a light green solid, m.p. 184-186 C. A chloroform solution of the product contacted with acidic clay or phenolic resin developed a black image.

Reference： [1]Patent: US4211872,1980,A

47
3-[4-(diethylamino)-2-methylbenzoyl]-2-pyrazinecarboxylic acid [ No CAS ]
[ 637-31-0 ]
7-[4-(diethylamino)-2-methylphenyl]-7-{bis[4-(dimethylamino)phenyl]amino}furo[3,4-c]pyrazine-5(7H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; acetic anhydride;	EXAMPLE 18 Following a procedure similar to that described in Example 3 but employing 1.63 g. of 3-[4-(diethylamino)-2-methylbenzoyl]-2-pyrazinecarboxylic acid, 1.3 g. of 4,4'-bis-(dimethylamino)diphenylamine, 0.5 ml. of pyridine and 6 ml. of acetic anhydride there was obtained 0.9 g. of 7-[4-(diethylamino)-2-methylphenyl]-7-{bis[4-(dimethylamino)phenyl]amino}furo[3,4-c]pyrazine-5(7H)-one as a light orange solid, m.p. 193.5-195 C. (dec.) A toluene solution of the product contacted with acidic clay or phenolic resin developed a black image.

Reference： [1]Patent: US4211872,1980,A

48
3-[4-(diethylamino)benzoyl]-2-pyrazinecarboxylic acid [ No CAS ]
[ 637-31-0 ]
[ 78496-45-4 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; acetic anhydride;	EXAMPLE 20 Following a procedure similar to that described in Example 3 but employing 0.43 g. of 3-[4-(diethylamino)benzoyl]-2-pyrazinecarboxylic acid, 0.34 g. of 4,4'-bis-(dimethylamino)-diphenylamine, 0.5 ml. of pyridine and 6 ml. of acetic anhydride there was obtained 0.59 g. of 7-[4-(diethylamino)phenyl]-7-bis[4-(dimethylamino)phenyl]amino furo[3,4-b]pyrazine-5(7H)-one, m.p. 61-74 C. A toluene solution of the product contacted with acidic clay or phenolic resin developed a red-brown image.

Reference： [1]Patent: US4211872,1980,A

49
[ 637-31-0 ]
[ 165550-62-9 ]
[ 937042-88-1 ]

Yield	Reaction Conditions	Operation in experiment
53%	With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; In toluene; at 80℃; for 16.0h;	Step a):A mixture of 0.50 g (0.89 mmol) of N-(2,6-diisopropylphenyl)-9-bromoperylene-3,4-dicarboximide, 0.34 g (1.30 mmol) of Bindschedler's Green, 40 mg (0.045 mmol) of tris(dibenzylideneacetone)dipalladium(0), 0.45 ml (0.45 mmol) of tris(tert-butyl)phosphine, 120 mg (1.3 mmol) of sodium tert-butoxide and 30 ml of dry toluene was heated to 80 C. under argon and stirred at this temperature for 16 h.After the solvent had been distilled off, the crude product was subjected to column chromatography on silica gel with a methylene chloride/ethanol mixture (50:1) as the eluent.0.35 g of peryleneamine derivative was obtained in the form of a green solid, which corresponds to a yield of 53%.Analytical Data:UV-Vis (CH2Cl2): lambdamax=667 nm;MS (FD): m/z (rel. int.)=734.2 (100%) [M+].

Reference： [1]Chemistry - A European Journal,2009,vol. 15,p. 878 - 884
[2]Patent: US2008/269482,2008,A1 .Location in patent: Page/Page column 53

50
[ 914387-26-1 ]
[ 637-31-0 ]
N-(2,6-diisopropylphenyl)-1,6,9,14-tetra[(4-tert-octyl)phenoxy]-9-[bis(4-(dimethylamino)phenyl)amino]terrylene-3,4-dicarboximide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
62%	With potassium tert-butylate;tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; In toluene; at 80℃; for 13.0h;	Step a):A mixture of 0.400 g (0.27 mmol) of N-(2,6-diisopropylphenyl)-1,6,9,14-tetra[(4-tert-octyl)phenoxy]-11-bromoterrylene-3,4-dicarboximide, 0.141 g (0.54 mmol) of 1,4-benzenediamine, N'-(4-(dimethylamino)phenyl)-N,N-dimethyl, 0.013 g (0.014 mmol) of tris(dibenzylideneacetone)dipalladium(0), 0.273 g (0.135 mmol) of tris(tert-butyl)phosphine (10% solution/toluene), 0.026 g (0.27 mmol) of sodium tert-butoxide and 20 ml of dry toluene was heated to 80 C. under nitrogen and stirred at this temperature for 13 h.After the solvent had been distilled off, the crude product was subjected to column chromatography on silica gel with dichloromethane as the eluent.0.280 g of a blue-green solid was obtained, which corresponds to a yield of 62%.Analytical Data:MS (FD): m/z (rel. int.)=1675.0 (100%) [M+].

Reference： [1]Patent: US2008/269482,2008,A1 .Location in patent: Page/Page column 41

51
[ 937042-34-7 ]
[ 637-31-0 ]
[ 1135975-55-1 ]

Reference： [1]Chemistry - A European Journal,2009,vol. 15,p. 878 - 884

52
[ 1135975-62-0 ]
[ 637-31-0 ]
[ 1135975-57-3 ]

Reference： [1]Chemistry - A European Journal,2009,vol. 15,p. 878 - 884

53
[ 20491-92-3 ]
[ 2316-27-0 ]
[ 184218-99-3 ]
[ 637-31-0 ]

Reference： [1]Journal of the American Chemical Society,2012,vol. 134,p. 8306 - 8309

54
[ 586-77-6 ]
[ 99-98-9 ]
[ 637-31-0 ]

Reference： [1]Journal of the American Chemical Society,2012,vol. 134,p. 8306 - 8309

55
[ 637-31-0 ]
[ 2316-27-0 ]

Reference： [1]Journal of the American Chemical Society,2012,vol. 134,p. 8306 - 8309

56
[ 1392132-04-5 ]
[ 637-31-0 ]
methoxo[5,10-diphenyl-15-bis(4-dimethylaminophenyl)aminosubporphyrinato]boron(III) [ No CAS ]

Reference： [1]Chemistry - A European Journal,2014,vol. 20,p. 16194 - 16202

57
[ 50-00-0 ]
[ 1821-27-8 ]
[ 637-31-0 ]

Yield	Reaction Conditions	Operation in experiment
	With 5%-palladium/activated carbon; hydrogen; In N,N-dimethyl acetamide; at 80 - 120℃; under 750.075 - 3000.3 Torr; for 8.0h;Autoclave;	60.0 g of 4,4'-dinitrodiphenylamine (4),4.0 g of 5% palladium on carbon, 36.5 g of paraformaldehyde and 600 ml of DMACInto the autoclave,Hydrogen pressure after the replacement of hydrogen control 0.1-0.4MPa ; Then slowly raise the temperature to 80-120 C for about 8 hours. After the reaction, the material was cooled to room temperature and filtered to remove the palladium-carbon catalyst. The filtrate was removed under high vacuum at 5-10mmHg and the residue was 4,4'-dimethylaminodiphenylamine (3), which was directly used in the next step .

Reference： [1]Patent: CN105399703,2016,A .Location in patent: Paragraph 0024; 0044; 0047; 0048

58
[ 637-31-0 ]
[ 613-11-6 ]

Yield	Reaction Conditions	Operation in experiment
	With iodine; sulfur; In 1-methyl-pyrrolidin-2-one; at 180 - 200℃; for 3.0h;	The crude product of 4,4'-dimethylaminodiphenylamine (3) obtained in Step 2,600 ml of N-methylpyrrolidone (NMP),15 g of sulfur and 0.5 g of iodine were charged into a closed kettle and the temperature was raised to 180-200 C for about 3 hours. After the completion of the reaction, the insoluble solid was removed by filtration to room temperature, and the filtrate was directly used for the next step of the oxidation reaction.

Reference： [1]Patent: CN105399703,2016,A .Location in patent: Paragraph 0029; 0044; 0049; 0050

59
[ 637-31-0 ]
β,β-diiodo-meso-chlorosubporphyrin [ No CAS ]
C₅₂H₄₃BN₆ [ No CAS ]

Reference： [1]Chemistry - A European Journal,2018,vol. 24,p. 8306 - 8310

60
[ 637-31-0 ]
C₂₃H₁₆BrP [ No CAS ]
C₃₉H₃₆N₃P [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2018,vol. 83,p. 6373 - 6381

61
[ 1239327-73-1 ]
[ 637-31-0 ]
C₅₈H₆₈N₈O₄ [ No CAS ]

Reference： [1]Organic Letters,2018,vol. 20,p. 7864 - 7868

62
[ 637-31-0 ]
C₄₅H₂₅BBr₃N₅ [ No CAS ]
4-bromophenyl [ No CAS ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 15493 - 15497

63
[ 29102-67-8 ]
[ 637-31-0 ]
C₁₂₀H₁₃₂N₁₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.393 g	With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tri-tert-butyl phosphine; sodium t-butanolate In toluene Reflux;	3 1,3,5-Tris (3,5-dibromophenyl) benzene (0.3 g), bis (4-dimethylaminophenyl) amine (0.884 g), tris (dibenzylideneacetone) dipalladium (0.141 g) , Tri-tert-butylphosphine (0.0622 g) is dissolved in toluene (30 mL). Sodium tert-butoxide (0.665 g) is added to this mixture and the mixture is heated to reflux. After cooling to room temperature, add water and ethyl acetate to separate the liquids. The organic layer was filtered to give 0.393 g of product. When analyzed by 1H-NMR, it was found that this product was represented by the following formula. This product is referred to as "Compound 5". The 1H-NMR of Compound 5 is shown below.

Reference： [1]Current Patent Assignee: NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY - JP2020/176078, 2020, A Location in patent: Paragraph 0038-0040

64
[ 637-31-0 ]
[ 2949-22-6 ]
[ 2796278-53-8 ]

Yield	Reaction Conditions	Operation in experiment
34.2%	In dichloromethane at 20℃; for 16h;	1.S5; 2-6 S51. Take a 1L clean three-necked flask, add 15-20g triphosgene and about 200ml of dichloromethane liquid to it successively, stir until dissolved, cool to -18°C under nitrogen protection, slowly add solution d dropwise, solution d is changed from 15 -35g of glycine ethyl ester hydrochloride VII shown in formula VII, 55-65g of triethylamine and 600ml of dichloromethane are prepared. This dropwise addition process takes about 0.5h. After the dropwise addition, the three-necked flask is placed in a low temperature bath. , control the temperature in the three-necked flask to be 0-5 , keep the reaction for 0.5h, take samples to check whether the reaction of the raw materials is complete, after the reaction is complete, add solution e dropwise. (Dimethylamino)phenyl]amine V and 200ml of dichloromethane liquid. The dropwise addition process takes about 0.25h. At this time, the three-necked flask is taken out from the low temperature bath, slowly raised to room temperature, and the reaction is carried out at room temperature for 16h , Sampling to detect whether the reaction of the raw materials is over;S52. filter the reaction solution obtained in step S51 to obtain corresponding filtrate;S53. The filtrate obtained in step S52 is concentrated under reduced pressure, and then the pH value is adjusted to 1 with 5% dilute hydrochloric acid;S54. Extract the concentrated liquid obtained in step S53 with 20ml of ethyl acetate, this step is repeated three times, the obtained aqueous phase is neutralized with 5% sodium hydroxide solution and the pH value is 6; then use 20ml of dichloromethane to carry out Extraction, this step is repeated three times, the purpose is to purify;S55. the organic phase obtained in the drying step S54;S56. The organic phase in step S55 is concentrated under reduced pressure to obtain the green oily matter shown in 15-20g formula IX

Reference： [1]Current Patent Assignee: SUZHOU HEISSEN BIOTECHNOLOGY - CN114685318, 2022, A Location in patent: Paragraph 0063; 0098-0106; 0119-0120; 0130-0131

65
[ 4486-05-9 ]
[ 637-31-0 ]

Yield	Reaction Conditions	Operation in experiment
32.5%	With ammonium hydroxide; sodium dihydrosulfite; sodium hydroxide In lithium hydroxide monohydrate at 50℃; for 4.5h; Inert atmosphere;	1.S3; 2-6 General procedure: S31. Take a dry 20L four-necked flask, add 840ml of water to the bottle, slowly add 75g of sodium hydroxide, stir evenly until it dissolves, then add 420ml of ammonia water, and under nitrogen protection, the amount of substances added is within 0.75-0.83mol Add sodium dithionite (commonly known as hydrosulfite), stir the solid to dissolve, add solution c dropwise, solution c is an aqueous solution of the intermediate compound shown in formula IV with a substance amount of 0.52mol, and the reaction solution is colorless during the dropping process. The transparent solution turned into a yellow turbid liquid, and the four-necked flask was heated to 50°C for 1 hour, followed by a 3-4h (about 3.5h) insulation reaction, and cooling after the reaction was completed;S32. filter the reaction solution obtained in step S31;S33. drying the resultant in step S32 to obtain a blue-gray solid;S34. the solid obtained in step S33 is recrystallized with 5L petroleum ether, filtered while hot, and the filtrate is spin-dried to obtain the pale yellow solid shown in 30-70g formula V

Reference： [1]Current Patent Assignee: SUZHOU HEISSEN BIOTECHNOLOGY - CN114685318, 2022, A Location in patent: Paragraph 0063; 0084-0090; 0119-0120; 0126-0127

66
[ 637-31-0 ]
[ 128055-74-3 ]
[ 2361013-89-8 ]

Yield	Reaction Conditions	Operation in experiment
24 %	With tri-tert-butyl phosphine; palladium diacetate; sodium t-butanolate In toluene at 100℃;	Compound 51 (2.3 g, 3.6 mmol, 1.0 eq), Compound 52 (Tokyo Chemical Industry, 4.6 g, 18.1 mmol, 5.0 eq), Palladium(II)acetate (Tokyo Chemical Industry, 0.03 g, 0.1 mmol, 0.04 eq), tri-tert-butylphosphine (Fujifilm Wako Pure Chemical, 0.06 g, 0.3 mmol, 0.08 equivalent),Sodium tert-butoxide (Tokyo Kasei Kogyo, 2.2 g, 22.9 mmol, 6.4 equivalents) and 25 g of toluene were charged and heated to 100°C to carry out the reaction. After completion of the reaction, the mixture was cooled to room temperature, 18 g of water was added, and the aqueous layer was removed after stirring for 1 hour. The organic layer was washed twice with 18 g of water. After the organic layer was concentrated under reduced pressure at 60° C., it was purified by column chromatography to obtain hole-transporting material 2 (1.2 g, yield 24%).

Reference： [1]Current Patent Assignee: NIPPON FINE CHEMICAL CO LTD - JP2022/180433, 2022, A Location in patent: Paragraph 0053-0055

67
[ 1195931-66-8 ]
[ 637-31-0 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
30 %	With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; caesium carbonate; XPhos In 1,4-dioxane at 100℃;	1.3; 2.3; 3.3 (3) Synthesis of rhodamine fluorescence quencher Rho-Q3 N,N-bis(4-dimethylaminophenyl)amine (256mg, 1mmol), tris(dibenzylideneacetone)dipalladium (30mg, 0.033mmol), 2-dicyclohexylphosphine-2',4 ',6'-triisopropylbiphenyl (50mg, 0.1mmol), cesium carbonate (300mg, 0.94mmol), fluorescein diflate (200mg, 0.33mmol) were dissolved in dry dioxane ( 10 mL); under the protection of nitrogen, the reaction solution was heated to 100 ° C, stirred for 16 h; the solvent was removed under reduced pressure, and the silica gel column was separated, and the dichloromethane and methanol with a volume ratio of 4:1 were used as eluents, and the solvent was removed to obtain blue Colored solid 80 mg, yield 30%.

Reference： [1]Current Patent Assignee: DALIAN INST CHEM and PHYSICS CAS - CN116199662, 2023, A Location in patent: Paragraph 0030; 0038-0041; 0047; 0054-0057; 0064-0066

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Ghs Precautionary Statements

Precautionary Statements-General
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Code	Phrase
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P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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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.
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P285	In case of inadequate ventilation wear respiratory protection.
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Code	Phrase
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P304	IF INHALED:
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P320
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P321
P322
P330	Rinse mouth.
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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.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P372	Explosion risk in case of fire.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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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
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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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.
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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.
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P401
P402	Store in a dry place.
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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.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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

[ CAS No. 637-31-0 ] {[proInfo.proName]}

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[ 637-31-0 ] Synthesis Path-Upstream 1~1

[ 637-31-0 ] Synthesis Path-Downstream 1~67

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Aryls

Amines

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