[ CAS No. 102-06-7 ] {[proInfo.proName]}

Name: 102-06-7|1,3-Diphenylguanidine|98%
Brand: Ambeed
SKU: A987302
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Quality Control of [ 102-06-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 102-06-7 ]

SDS Specification

Alternatived Products of [ 102-06-7 ]

Product Details of [ 102-06-7 ]

CAS No. :	102-06-7	MDL No. :	MFCD00001758
Formula :	C₁₃H₁₃N₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWRCNXZUPFZXOS-UHFFFAOYSA-N
M.W :	211.26	Pubchem ID :	7594
Synonyms :

Calculated chemistry of [ 102-06-7 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	68.17
TPSA :	47.91 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.689 mg/ml ; 0.00326 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.11 mg/ml ; 0.00525 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00161 mg/ml ; 0.00000764 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Safety of [ 102-06-7 ]

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P261-P273-P270-P202-P201-P271-P264-P280-P302+P352-P391-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P405	UN#:	3077
Hazard Statements:	H302-H315-H318-H361-H335-H336-H411	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 102-06-7 ]

* 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.

Upstream synthesis route of [ 102-06-7 ]
Downstream synthetic route of [ 102-06-7 ]

[ 102-06-7 ] Synthesis Path-Upstream 1~1

1
[ 1678-52-0 ]
[ 102-06-7 ]
[ 4664-01-1 ]
[ 65252-12-2 ]
[ 76240-10-3 ]
[ 76240-09-0 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1667 - 1670

[ 102-06-7 ] Synthesis Path-Downstream 1~88

1
[ 102-06-7 ]
[ 77-25-8 ]
[ 5347-02-4 ]

Reference： [1]Journal of the American Chemical Society,1957,vol. 79,p. 6204,6207

2
[ 102-08-9 ]
[ 102-06-7 ]

Yield	Reaction Conditions	Operation in experiment
96.1%	With ammonium hydroxide; oxygen; copper diacetate; In ethyl acetate; acetone; at 60℃; under 1875.19 Torr; for 0.05h;	(1) 400 g of diphenyl thiourea, 0.5 g of catalyst copper acetate and 372 mL of concentration 24wt.% ammonia water, Then, the slurry is mixed with 3500 mL of a mixed solvent of acetone and ethyl acetate (volume ratio of acetone to ethyl acetate of 3:1) under stirring to obtain a reaction raw material mixture; (2) The reaction raw material mixture and oxygen are 2.9 mL/min according to the raw material mixture. oxygen gas flow rate of 14.3mL / min into the microchannel reactor for oxidation reaction, Reaction temperature 60 C, The residence time is 3 min, and the reaction pressure is 0.25 MPa; The microchannel reactor is 10 pieces in series. The volume of the single piece is 1.86 mL, and the full volume is 18.6 mL; (3) The product solution obtained by the reaction is subjected to distillation under reduced pressure to recover an organic solvent, and the obtained solid material is subjected to alkali washing, washing with water, and drying to obtain a vulcanization accelerator DPG.According to the calculation, the DPG yield of this example was 96.1% (calculated as CA dosage), and the appearance was white microcrystalline powder.
90%	With ammonia; 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In water; acetonitrile; at 20℃;	General procedure: Method A: To a stirred solution of 1,3-disubstituted thiourea (5 mmol) in acetonitrile (10 mL) was added drop wise a solution of IBX (5.5 mmol), in aqueous ammonia (10 mL of a 28-30% solution) at rt over a period of 10 min. After completion of reaction as analysed by TLC (reaction time 30 min) the mixture was extracted with (2 × 15 mL) ethyl acetate. The organic layer was washed with 10% aqueous sodium bicarbonate solution (2 × 15 mL), evaporated and chromatographed to afford the pure product.

Reference： [1]Patent: CN108586295,2018,A .Location in patent: Paragraph 0046-0050; 0054; 0055; 0061; 0066; 0067; 0072-0073
[2]Tetrahedron Letters,2012,vol. 53,p. 6765 - 6767
[3]Chemische Berichte,1879,vol. 12,p. 775
    Chemische Berichte,1887,vol. 20,p. 1065
[4]Patent: DE481994,
    Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 16,p. 2516
[5]Patent: DE481994,
    Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 16,p. 2516
[6]Chemische Berichte,1874,vol. 7,p. 939
[7]Justus Liebigs Annalen der Chemie,1875,vol. 175,p. 32
[8]Patent: DE481994,
    Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 16,p. 2516
[9]Patent: DE418100,
    Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 15,p. 186
[10]Patent: DE418100,
    Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 15,p. 186
[11]Patent: DE418100,
    Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 15,p. 186
[12]Patent: DE630966,1933,
    Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 23,p. 242,243
[13]Patent: DE630966,1933,
    Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 23,p. 242,243

3
[ 1004-96-2 ]
[ 102-06-7 ]
[ 103940-03-0 ]
[ 103940-04-1 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1985,p. 1871 - 1874

4
[ 102-06-7 ]
[ 3209-72-1 ]
[ 103912-60-3 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1985,p. 1871 - 1874

5
[ 102-06-7 ]
[ 1860-98-6 ]
[ 76240-18-1 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1980,p. 1667 - 1670

6
[ 102-06-7 ]
[ 27545-53-5 ]
[ 76240-12-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1980,p. 1667 - 1670

7
[ 102-06-7 ]
[ 1081-30-7 ]
[ 103912-54-5 ]
[ 103912-53-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1985,p. 1871 - 1874

8
(1,3-diphenyltetrazolium-5-yl)anilide [ No CAS ]
[ 102-06-7 ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),1999,p. 985 - 995

9
[ 102-06-7 ]
[ 82113-65-3 ]
C₂HF₆NO₄S₂*C₁₃H₁₃N₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; at 20℃; for 0.166667h;	EXAMPLE 3; 2.11 g (0.01 mol) of 1 ,3-<strong>[102-06-7]diphenylguanidine</strong> was dissolved in 100 ml_ of anhydrous THF and charged into a two-neck flask with magnetic stirrer under argon. A solution of 2.81 g (0.01 mol) trifluoromethanesulfonimide in 5OmL of anhydrous THF was slowly added into the flask under argon. After ten minutes of stirring at room temperature, the solvent was removed under vacuum and the crude product was dissolved in 50 mL of CH2CI2 and extracted with 3 times with 50 mL of distilled water. The organic layer was dried with a small amount of anhydrous MgSO4 and filtered off. The solvent was removed and the desired product obtained was dried under vacuum.The structure was confirmed using 13C, 1H and IR

Reference： [1]Patent: WO2008/31199,2008,A1 .Location in patent: Page/Page column 19

10
[ 102-06-7 ]
[ 1843-21-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: CHCl₃ 2: AcOH 3: Zn, AcOH

Reference： [1]Kresze,G. et al. [Justus Liebigs Annalen der Chemie, 1968, vol. 715, p. 223 - 237]

11
[ 102-06-7 ]
germanium dioxide [ No CAS ]
[ 5949-29-1 ]
diphenylguanidinium bis(citrato)germanate hydrate [ No CAS ]

Reference： [1]Russian Journal of Inorganic Chemistry,2007,vol. 52,p. 494 - 499

12
[ 102-06-7 ]
[ 79060-88-1 ]
N,N’-diphenylguanidinium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2008,vol. 130,p. 9228 - 9229
[2]Organic Letters,2009,vol. 11,p. 621 - 624
[3]Angewandte Chemie - International Edition,2016,vol. 55,p. 539 - 544
Angew. Chem.,2016,vol. 128,p. 549 - 554,6

13
[ 591-50-4 ]
[ 506-93-4 ]
[ 102-06-7 ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 5449 - 5453
[2]Organic Letters,2010,vol. 12,p. 1316 - 1319

14
[ 50-00-0 ]
[ 102-06-7 ]
[ 1293386-46-5 ]

Reference： [1]ARKIVOC,2011,vol. 2011,p. 149 - 162

15
europium(III) nitrate hexahydrate [ No CAS ]
[ 102-06-7 ]
[ 17587-22-3 ]
[Eu(2,2-dimethyl-6,6,7,7,8,8,8-heptafluoro-3,5-octanedione^(1-))3(phenylguanidine)] [ No CAS ]

Reference： [1]Russian Journal of General Chemistry,2011,vol. 81,p. 1778 - 1781

16
[ 102-06-7 ]
[ 583-53-9 ]
[ 31413-80-6 ]

Reference： [1]Organic Letters,2011,vol. 13,p. 6516 - 6519

17
[ 591-50-4 ]
1-(4-methoxybenzyl)guanidine hemisulfate [ No CAS ]
[ 102-06-7 ]
[ 1241493-92-4 ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 417 - 423

18
[ 108-86-1 ]
[ 506-93-4 ]
[ 102-06-7 ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 5449 - 5453

19
[ 102-06-7 ]
[ 106-51-4 ]
[ 1550369-57-7 ]

Reference： [1]Organic Letters,2014,vol. 16,p. 920 - 923

20
[ 102-06-7 ]
[ 104083-00-3 ]

Yield	Reaction Conditions	Operation in experiment
	With nitric acid; In methanesulfonic acid; at 20℃; for 6.0h;	The title compound was synthesized by mixing equimolar portions of N,N'-Diphenylguanidine and nitric acid using methanol as solvent. At first the starting material, nitric acid was dissolved in methanol and then further N,N'-Diphenylguanidine was added tothis solution, by continuous stirring, until complete neutralization occurred resulting in a pale brown colored solution. The solution was made to stir for 6 h using a magnetic stirrer in order to achieve homogeneity at room temperature and the resulting solution was filtered in a 500 mL clean borosil beaker through Whatmann filter paper. The beaker was covered with aluminum foil in order to control the rate of evaporation. The purity of the synthesized salt was further improved by successive recrystallization. The reaction scheme is given in Fig. 1. A well defined pale brown colored transparent single crystal of DPGN was harvested after a period of 46 days and the photograph of the as grown DPGN crystal is shown in Fig. 2.

Reference： [1]Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2014,vol. 131,p. 17 - 21

21
[ 102-06-7 ]
C₁₈⁽¹³⁾CH₁₆O₄ [ No CAS ]
C₂₀⁽¹³⁾CH₁₅N₃O [ No CAS ]