[ CAS No. 623-76-7 ] {[proInfo.proName]}

Name: 623-76-7|1,3-Diethylurea|97%
Brand: Ambeed
SKU: A146337
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2D 3D

Structure of 623-76-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 623-76-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 623-76-7 ]

SDS Specification

Alternatived Products of [ 623-76-7 ]

Product Details of [ 623-76-7 ]

CAS No. :	623-76-7	MDL No. :	MFCD00009028
Formula :	C₅H₁₂N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWAVGZYKJNOTPX-UHFFFAOYSA-N
M.W :	116.16	Pubchem ID :	12194
Synonyms :

Calculated chemistry of [ 623-76-7 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.34
TPSA :	41.13 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	50.8 mg/ml ; 0.437 mol/l
Class :	Very soluble
Log S (Ali) :	-0.52
Solubility :	35.2 mg/ml ; 0.303 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	4.01 mg/ml ; 0.0345 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Safety of [ 623-76-7 ]

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 [ 623-76-7 ]

* 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 [ 623-76-7 ]

[ 623-76-7 ] Synthesis Path-Downstream 1~88

2
[ 22426-27-3 ]
[ 623-76-7 ]
[ 100401-73-8 ]

Reference： [1]Patent: DE938846,1954,

3
[ 623-76-7 ]
[ 44806-45-3 ]
[ 101082-94-4 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1958,vol. <4>7,p. 28,33

4
[ 7139-74-4 ]
[ 623-76-7 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1901,vol. <2>64,p. 406

5
[ 18804-23-4 ]
[ 623-76-7 ]

Reference： [1],1950,p. 233,236

6
C₈H₁₇N₃O₂ [ No CAS ]
[ 623-76-7 ]
[ 109-90-0 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1859,vol. 109,p. 101

7
[ 39938-75-5 ]
[ 623-76-7 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1927,vol. 46,p. 643

8
[ 871876-66-3 ]
[ 623-76-7 ]
[ 95745-38-3 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1933,vol. 52,p. 657,672

9
[ 623-76-7 ]
[ 1572-99-2 ]
[ 60664-11-1 ]

Reference： [1]Patent: DE938846,1954,

10
[ 868-84-8 ]
[ 75-04-7 ]
[ 623-76-7 ]

Reference： [1]Synthesis,2007,p. 3497 - 3506
[2]Bulletin de la Societe Chimique de France,1910,vol. <4>7,p. 895,901
Annales de Chimie (Cachan, France),1912,vol. <8>25,p. 557

11
[ 19708-81-7 ]
[ 75-04-7 ]
[ 623-76-7 ]

Reference： [1]Bulletin de la Societe Chimique de France,1910,vol. <4>7,p. 895,901
Annales de Chimie (Cachan, France),1912,vol. <8>25,p. 557

12
[ 14467-74-4 ]
[ 75-04-7 ]
[ 623-76-7 ]

Reference： [1]Journal of the American Chemical Society,1953,vol. 75,p. 3425,3428

13
[ 75-04-7 ]
[ 109-90-0 ]
[ 623-76-7 ]

Reference： [1]Journal of the Chemical Society B: Physical Organic,1966,p. 125 - 127

14
[ 623-76-7 ]
[ 64-19-7 ]
[ 625-50-3 ]

Reference： [1]Helvetica Chimica Acta,1946,vol. 29,p. 1441

15
[ 623-76-7 ]
[ 372-09-8 ]
[ 41740-15-2 ]

Yield	Reaction Conditions	Operation in experiment
93.3%		In a 20 L four-necked flask equipped with nitrogen flow protection, oil bath, condenser and mechanical stirring and drying, 7000 mLAcetic anhydride was turned on, followed by 3400 g of 1,3-diethylurea and 2740 g of cyanoacetic acid. Oil bath slowly warmed to 75 ~ 85 , incubated for 2 hours. Liquid phase control showed that the raw material residue 1.6%. The reaction solution was concentrated to remove the solvent, and approximately 7000 mL of solvent was distilled off. 50L glass reactor into ice-water was cooled to 5-10 deg.] C, at temperature below 20 dropwise 34L has a good mass percent concentration with a 5% aqueous sodium hydroxide addition was complete and was cooled to 5 ~ 10 C for 1 hour. Filtered, the filter cake was washed with a small amount of ice water wet products, wet products in a forced air oven at 65 for 24 hours to obtain 5000g Yellow solid 6-amino-1,3-diethyl-1H-pyrimidine- Dione, purity: 95%; yield: 93.3%.
	With acetic anhydride; at 78℃; for 2h;	1) 180 g 1,3-diethylformamide, 125 g cyanoacetic acid185ml acetic anhydride for ring-forming reaction,The reaction conditions were refluxed at 78 for 2h, the reaction was completed by adding sodium hydroxide, PH adjusted to neutral after filtration, washed three times, the resulting white solid is Compound ;
		12.69 grams (0.14 mol) of diethylurea and 11.90 grams (0.14 mol) of cyanoacetic acid were heated in acetic anhydride at 60 0C for 3 hours, under dry atmosphere. Thereafter, the acetic anhydride and remaining cyanoacetic acid were evaporated, 5 % sodium hydroxide was added and the mixture was stirred and cooled. <n="68"/>20 grams of 6-amino~l,3-diethyluracil were obtained as a precipitate.

Reference： [1]Patent: CN107141290,2017,A .Location in patent: Paragraph 0009; 0011
[2]Journal of Heterocyclic Chemistry,2017,vol. 54,p. 450 - 456
[3]Tetrahedron Letters,2005,vol. 46,p. 5727 - 5729
[4]Recueil des Travaux Chimiques des Pays-Bas,1946,vol. 65,p. 751,764
[5]Journal of the American Chemical Society,1953,vol. 75,p. 114
[6]Journal of Medicinal Chemistry,2006,vol. 49,p. 3682 - 3692
[7]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 7453 - 7464
[8]Patent: CN106496227,2017,A .Location in patent: Paragraph 0023; 0030; 0037
[9]Patent: WO2007/110868,2007,A2 .Location in patent: Page/Page column 66-67
[10]ChemMedChem,2020

16
[ 557-66-4 ]
[ 57-13-6 ]
[ 623-76-7 ]

Reference： [1]Journal of the American Chemical Society,1923,vol. 45,p. 1820
Journal of the American Chemical Society,1929,vol. 51,p. 1799
[2]Journal of applied chemistry of the USSR,1982,vol. 55,p. 2467 - 2470
Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation),1982,vol. 55,p. 2715 - 2719

17
[ 623-76-7 ]
[ 119-67-5 ]
[ 107417-21-0 ]

Reference： [1]Patent: US2819286,1958,

18
[ 623-76-7 ]
[ 109-90-0 ]
[ 98487-66-2 ]

Reference： [1]Journal of the American Chemical Society,1957,vol. 79,p. 2253

19
[ 109-90-0 ]
[ 623-76-7 ]

Reference： [1]Synthetic Communications,2005,vol. 35,p. 1663 - 1674
[2]Journal of Organometallic Chemistry,1993,vol. 459,p. 131 - 138
[3]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1851,vol. 32,p. 415
Justus Liebigs Annalen der Chemie,1851,vol. 80,p. 346
[4]Chemische Berichte,1869,vol. 2,p. 30

20
[ 693-29-8 ]
[ 623-76-7 ]

Reference： [1]Helvetica Chimica Acta,1921,vol. 4,p. 891

21
[ 22390-04-1 ]
[ 623-76-7 ]

Reference： [1]Journal of Organic Chemistry,1977,vol. 42,p. 2574 - 2580

22
[ 623-76-7 ]
[ 62516-93-2 ]
[ 62517-26-4 ]

Reference： [1]Patent: DE2625163,1976,
Chem.Abstr.,1977,vol. 86

23
[ 623-76-7 ]
[ 18522-92-4 ]
[ 1467-23-8 ]

Reference： [1]Journal of the Chemical Society C: Organic,1967,p. 701 - 702

24
[ 627-45-2 ]
[ 75-04-7 ]
[ 623-76-7 ]

Reference： [1]Journal of Organic Chemistry,1961,vol. 26,p. 3451 - 3457

25
[ 201230-82-2 ]
[ 75-04-7 ]
[ 623-76-7 ]

Reference： [1]Journal of Organic Chemistry,1961,vol. 26,p. 3306 - 3308
[2]Canadian Journal of Chemistry,1990,vol. 68,p. 1544 - 1547

26
[ 623-76-7 ]
[ 1608-26-0 ]
[ 21243-32-3 ]

Reference： [1]Bulletin de la Societe Chimique de France,1968,p. 4670 - 4671

27
[ 50-00-0 ]
[ 623-76-7 ]
[ 6456-74-2 ]
[ 130750-07-1 ]

Reference： [1]Tetrahedron Letters,1990,vol. 31,p. 2109 - 2112

28
[ 50-00-0 ]
[ 623-76-7 ]
[ 3081-24-1 ]
[ 130750-10-6 ]

Reference： [1]Tetrahedron Letters,1990,vol. 31,p. 2109 - 2112

29
[ 50-00-0 ]
[ 623-76-7 ]
[ 26348-61-8 ]
[ 130767-32-7 ]

Reference： [1]Tetrahedron Letters,1990,vol. 31,p. 2109 - 2112

30
[ 13987-61-6 ]
[ 623-76-7 ]
[ 140367-28-8 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1991,vol. 27,p. 1835 - 1837
Zhurnal Organicheskoi Khimii,1991,vol. 27,p. 2074 - 2077

31
[ 4669-59-4 ]
[ 623-76-7 ]
[ 17882-69-8 ]
[ 18037-14-4 ]
2,2,6,6-Tetramethyl-3,5-diethyl-1-oxa-3,5-diaza-6-silacyclohexan-4-on [ No CAS ]
1,3,5-Triethyl-2,2,4,4-tetramethyl-1,3,5-triaza-2,4-disilacyclohexan-6-on [ No CAS ]

Reference： [1]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1983,vol. 38,p. 71 - 80

32
[ 4669-59-4 ]
[ 623-76-7 ]
[ 18037-14-4 ]
[ 98826-40-5 ]
2,2,6,6-Tetramethyl-3,5-diethyl-1-oxa-3,5-diaza-6-silacyclohexan-4-on [ No CAS ]
1,3,5-Triethyl-2,2,4,4-tetramethyl-1,3,5-triaza-2,4-disilacyclohexan-6-on [ No CAS ]

Reference： [1]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1983,vol. 38,p. 71 - 80

33
[ 623-76-7 ]
[ 10321-14-9 ]
[ 105480-47-5 ]

Reference： [1]Bulletin de la Societe Chimique de France,1986,p. 944 - 954
[2]Journal of Fluorine Chemistry,1985,vol. 30,p. 463 - 468

34
[ 623-76-7 ]
[ 18522-92-4 ]
[ 1467-23-8 ]
[ 75-04-7 ]

Reference： [1]Journal of applied chemistry of the USSR,1982,vol. 55,p. 2467 - 2470
Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation),1982,vol. 55,p. 2715 - 2719
[2]Journal of applied chemistry of the USSR,1982,vol. 55,p. 2467 - 2470
Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation),1982,vol. 55,p. 2715 - 2719

35
[ 623-76-7 ]
[ 133611-28-6 ]

Reference： [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1991,vol. <1.2> 40,p. 170 - 172
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1991,p. 187 - 189

36
[ 623-76-7 ]
[ 85451-62-3 ]

Reference： [1]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1983,vol. 38,p. 71 - 80

37
[ 623-76-7 ]
[ 693-29-8 ]

Reference： [1]Synthesis,1981,p. 373 - 374
[2]Bulletin de la Societe Chimique de France,1981,vol. <II> 2,p. 361 - 364
[3]Journal of the American Chemical Society,2007,vol. 129,p. 12690 - 12692
[4]Synthesis,1980,p. 755 - 757

38
[ 5710-11-2 ]
[ 623-76-7 ]
[ 27108-44-7 ]
[ 75-04-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1980,p. 1022 - 1027

39
[ 623-76-7 ]
[ 108-24-7 ]
[ 62898-99-1 ]

Reference： [1]Synthesis,1982,p. 1071 - 1073

40
[ 75-44-5 ]
[ 75-04-7 ]
[ 623-76-7 ]

Reference： [1]Organic Magnetic Resonance,1980,vol. 13,p. 396 - 402

41
[ 42930-05-2 ]
[ 75-04-7 ]
[ 623-76-7 ]

Reference： [1]Tetrahedron,1982,vol. 38,p. 3569 - 3577

42
[ 5710-11-2 ]
[ 75-04-7 ]
[ 623-76-7 ]

Reference： [1]Tetrahedron Letters,1982,vol. 23,p. 2867 - 2870

43
[ 201230-82-2 ]
[ 75-04-7 ]
[ 623-76-7 ]
[ 615-84-9 ]

Reference： [1]Canadian Journal of Chemistry,1990,vol. 68,p. 1544 - 1547

44
[ 623-76-7 ]
[ 123-62-6 ]
[ 85102-61-0 ]

Reference： [1]Synthesis,1982,p. 1071 - 1073

45
[ 623-76-7 ]
[ 111-30-8 ]
[ 86043-89-2 ]

Reference： [1]Tetrahedron Letters,1983,vol. 24,p. 789 - 790

46
[ 623-76-7 ]
[ 603-35-0 ]
[ 791-28-6 ]
[ 693-29-8 ]

Reference： [1]Chemical and pharmaceutical bulletin,1985,vol. 33,p. 373 - 376
[2]Chemical and pharmaceutical bulletin,1985,vol. 33,p. 373 - 376

47
C₅H₁₁N₂⁽¹⁵⁾NOS*H⁽¹⁺⁾ [ No CAS ]
[ 623-76-7 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1981,p. 675 - 676

48
[ 109-90-0 ]
[ 623-76-7 ]
[ 101981-15-1 ]

Reference： [1]Angewandte Chemie,1986,vol. 98,p. 568 - 569

49
[ 623-76-7 ]
[ 579-07-7 ]
[ 73633-54-2 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1980,p. 106 - 109

50
[ 623-76-7 ]
[ 513-85-9 ]
[ 144709-95-5 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1992,p. 1318 - 1319

51
[ 50-00-0 ]
[ 623-76-7 ]
[ 556-50-3 ]
[2-(3,5-Diethyl-4-oxo-[1,3,5]triazinan-1-yl)-acetylamino]-acetic acid [ No CAS ]

Reference： [1]Russian Chemical Bulletin,1996,vol. 45,p. 737 - 738

52
[ 67-56-1 ]
[ 201230-82-2 ]
[ 75-04-7 ]
[ 6135-31-5 ]
[ 623-76-7 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1996,vol. 69,p. 2079 - 2090

53
[ 201230-82-2 ]
[ 75-04-7 ]
[ 6135-31-5 ]
[ 623-76-7 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1996,vol. 69,p. 2079 - 2090

54
[ 131543-46-9 ]
[ 623-76-7 ]
[ 53629-29-1 ]

Reference： [1]Organic Letters,2020,vol. 22,p. 204 - 208
[2]Russian Chemical Bulletin,1998,vol. 47,p. 1561 - 1564

55
[ 623-76-7 ]
[ 123-54-6 ]
[ 78994-41-9 ]

Reference： [1]Synthesis,1999,p. 1112 - 1116

56
[ 623-76-7 ]
[ 201230-82-2 ]
[ 2043-61-0 ]
5-cyclohexyl-1,3-diethyl-imidazolidine-2,4-dione [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,1999,vol. 38,p. 1454 - 1457

57
[ 201230-82-2 ]
[ 6667-19-2 ]
[ 623-76-7 ]
[ 14288-05-2 ]
[ 109-89-7 ]
diethylthiocarbamic acid S-phenyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 7305 - 7308

58
[ 201230-82-2 ]
N,N-diethyl-S-(3-methoxy-phenyl)-thiohydroxylamine [ No CAS ]
[ 623-76-7 ]
[ 14288-05-2 ]
[ 109-89-7 ]
diethyl-thiocarbamic acid S-(3-methoxy-phenyl) ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 7305 - 7308

59
[ 623-76-7 ]
cyano-cyclopentyl-acetic acid alkyl ester [ No CAS ]
[ 100530-21-0 ]

Reference： [1]Patent: DE938846,1954,

60
[ 623-76-7 ]
cyano-cyclohexyl-acetic acid alkyl ester [ No CAS ]
[ 100967-97-3 ]

Reference： [1]Patent: DE938846,1954,

61
[ 623-76-7 ]
cyano-cycloheptyl-acetic acid alkyl ester [ No CAS ]
[ 101087-06-3 ]

Reference： [1]Patent: DE938846,1954,

Yield	Reaction Conditions	Operation in experiment
		Among the compounds of formula (I), mention may be made especially of the following preferred compounds: urea ... N,N-diethylurea N,N-dipropylurea 1-cyclopentyl-1-methylurea 1,3-dimethylurea 1,3-diethylurea 1,3-bis(2-hydroxethyl)urea 1,3,bis(2-hydroxypropyl)urea 1,3-bis(3-hydroxypropyl)urea ...
		Among the compounds of formula (I), mention may be made especially of the following particularly preferred compounds: urea ... diallylurea 2-chloroethylurea N,N-dimethylurea 1,3-dimethylurea 1,3-diethylurea 1,3-bis(2-hydroxyethyl)urea 1,3-dipropylurea 1-ethyl-3-propylurea ...

68
[ 124-38-9 ]
[ 75-04-7 ]
[ 623-76-7 ]

Reference： [1]Patent: US2276696,1939,

69
[ 75-04-7 ]
carbon monoxide [ No CAS ]
[ 623-76-7 ]

Reference： [1]Patent: US2857430,1956,

70
[ 75-04-7 ]
diguaiacyl carbonate [ No CAS ]
[ 623-76-7 ]

Reference： [1]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1897,vol. 124,p. 1103

71
N-ethyl-carbamate ethylamine [ No CAS ]
[ 623-76-7 ]

Reference： [1]Chemische Berichte,1911,vol. 44,p. 3482

72
[ 623-76-7 ]
[ 7732-18-5 ]
[ 7782-50-5 ]
[ 872822-82-7 ]

Reference： [1]Journal of the Chemical Society,1909,vol. 95,p. 132

73
[ 623-76-7 ]
[ 7782-77-6 ]
[ 49540-32-1 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1875,vol. 179,p. 102

74
[ 7647-01-0 ]
[ 623-76-7 ]
nitrogen [ No CAS ]
[ 557-66-4 ]
[ 109-90-0 ]

Reference： [1]Journal of the American Chemical Society,1953,vol. 75,p. 2101

75
[ 623-76-7 ]
[ 15909-81-6 ]

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 5949 - 5951

76
[ 623-76-7 ]
[ 1079-66-9 ]
[ 390810-98-7 ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,2001,p. 2724 - 2730
[2]New Journal of Chemistry,2000,vol. 24,p. 69 - 71

77
[ 623-76-7 ]
[ 485-47-2 ]
1,3,3a,8a-tetrahydro-3a,8a-dihydroxy-1,3-diethylindeno[1,2-d]imidazole-2,8-dione [ No CAS ]

Reference： [1]Medicinal Chemistry Research,2000,vol. 10,p. 81 - 91
[2]Heterocycles,2007,vol. 73,p. 349 - 375

78
[ 75-04-7 ]
[ 57-13-6 ]
[ 623-76-7 ]

Reference： [1]Synthetic Communications,2005,vol. 35,p. 2325 - 2331
[2]Russian Chemical Bulletin,2009,vol. 58,p. 395 - 405

79
[ 292638-84-7 ]
[ 623-76-7 ]
1,3-Diethyl-1-((E)-styryl)-urea [ No CAS ]