[ CAS No. 5098-14-6 ] {[proInfo.proName]}

Name: 5098-14-6|2-Aminomalononitrile 4-methylbenzenesulfonate|95% (contains <6.5%H2O)
Brand: Ambeed
SKU: A138782
Price: 5.0 USD
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Quality Control of [ 5098-14-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 5098-14-6 ]

Product Details of [ 5098-14-6 ]

CAS No. :	5098-14-6	MDL No. :	MFCD00012848
Formula :	C₁₀H₁₁N₃O₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MEUWQVWJLLBVQI-UHFFFAOYSA-N
M.W :	253.28	Pubchem ID :	563049
Synonyms :

Calculated chemistry of [ 5098-14-6 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.01
TPSA :	136.35 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	-2.22
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.21
Solubility :	157.0 mg/ml ; 0.621 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	196.0 mg/ml ; 0.775 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.88 mg/ml ; 0.00741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.11

Safety of [ 5098-14-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 5098-14-6 ]

* 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 [ 5098-14-6 ]
Downstream synthetic route of [ 5098-14-6 ]

[ 5098-14-6 ] Synthesis Path-Upstream 1~4

1
[ 5098-14-6 ]
[ 75-36-5 ]
[ 5098-16-8 ]

Reference： [1] Tetrahedron Letters, 1989, vol. 30, # 20, p. 2631 - 2632
[2] Asian Journal of Chemistry, 2013, vol. 25, # 9, p. 5079 - 5083

2
[ 36568-05-5 ]
[ 109-77-3 ]
[ 5098-14-6 ]

Reference： [1] Patent: US4827015, 1989, A,

3
[ 109-77-3 ]
[ 5098-14-6 ]

Reference： [1] Tetrahedron Letters, 1982, vol. 23, # 37, p. 3835 - 3836

4
[ 104-15-4 ]
[ 5098-14-6 ]

Reference： [1] Synthesis, 1980, # 10, p. 801 - 802

[ 5098-14-6 ] Synthesis Path-Downstream 1~88

2
[ 500-22-1 ]
[ 5098-14-6 ]
[ 131195-31-8 ]
[ 131195-39-6 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 657 - 663

3
[ 498-62-4 ]
[ 67-56-1 ]
[ 5098-14-6 ]
[ 131195-32-9 ]
[ 131195-40-9 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 657 - 663

4
[ 498-62-4 ]
[ 5098-14-6 ]
[ 131195-32-9 ]
[ 131195-40-9 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 657 - 663

5
[ 67-56-1 ]
[ 878-00-2 ]
[ 5098-14-6 ]
[ 131195-28-3 ]
[ 131195-35-2 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 657 - 663

6
[ 878-00-2 ]
[ 5098-14-6 ]
[ 131195-28-3 ]
[ 131195-35-2 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 657 - 663

7
[ 878-00-2 ]
[ 5098-14-6 ]
[ 131195-30-7 ]
[ 131195-38-5 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 657 - 663

8
[ 527-69-5 ]
[ 5098-14-6 ]
[ 124927-64-6 ]

Yield	Reaction Conditions	Operation in experiment
77%	In 1-methyl-pyrrolidin-2-one; at 120℃;Microwave irradiation;	General procedure: In a 35 mL microwave tube equipped with a magnetic stirrer, aminomalononitrile 4-toluenesulfonate (127 mg, 0.50 mmol), N-methylpyrrolidone (5 mL) and thiophene-2-carbonyl chloride (0.09 mL, 0.60 mmol) were added. The vessel was then sealed using a rubber microwave septum and then placed into the microwave cavity. The reaction mixture was irradiated with 200 W of power and heated to 120C (dynamic profile with cooling). When at 120C it was held by moderation of the power. The vessel was then cooled to rt. The reaction mixture was extracted with ethyl acetate (20 mL) and was initially washed with deionised water (2x15 mL), followed by sat. Na2CO3 (2x15 mL). The organic layer was then dried with MgSO4, filtered then evaporated. Using a combiflash R75 the crude reaction mixture was purified using 1:4 ethyl acetate/ methylene chloride as the elutant to give 4a (91 mg, 94% yield) as a white solid.

Reference： [1]Tetrahedron Letters,2012,vol. 53,p. 1656 - 1659
[2]Tetrahedron Letters,1989,vol. 30,p. 2631 - 2632

9
[ 67867-33-8 ]
[ 5098-14-6 ]
[ 120930-04-3 ]

Yield	Reaction Conditions	Operation in experiment
92%	In isopropyl alcohol; at 20℃; for 70h;	Step 2: synthesis of 2-amino-3-cyano-5-(furan-2-yl)pyrazine 1-oxide (55)A mixture of (E)-2-(furan-2-yl)-2-oxoacetaldehyde oxime 54 (2.52 g, 18.12 mmol) and aminomalononitrile p-toluenesulfonate (4.59 g, 18.12 mmol) in 2-Propanol (35 mL) was stirred at rt for 70h. Cooled down with ice bad with stirring. The resulting precipitate was collected by filtration, washed with 2-propanol and dried to give 2- amino-3-cyano-5-(furan-2-yl)pyrazine 1-oxide 55 (3.37 g, 92 %). NMR (400 MHz, DMSO-d6) 6.65 (m, 1H), 7.10 (m, 1H), 7.83 (m, 1H), 8.09 (br s, 2H), 8.87 (s, 1H).
92%	In isopropyl alcohol; at 20℃; for 70h;	Step 2: synthesis of 2-amino-3-cyano-5-(furan-2-yl)pyrazine 1-oxide (55) A mixture of (E)-2-(furan-2-yl)-2-oxoacetaldehyde oxime 54 (2.52 g, 18.12 mmol) and aminomalononitrile p-toluenesulfonate (4.59 g, 18.12 mmol) in 2-Propanol (35 mL) was stirred at rt for 70 h. Cooled down with ice bad with stirring. The resulting precipitate was collected by filtration, washed with 2-propanol and dried to give 2-amino-3-cyano-5-(furan-2-yl)pyrazine 1-oxide 55 (3.37 g, 92%). NMR (400 MHz, DMSO-d6) 6.65 (m, 1H), 7.10 (m, 1H), 7.83 (m, 1H), 8.09 (br s, 2H), 8.87 (s, 1H).

Reference： [1]Patent: WO2011/147764,2011,A1 .Location in patent: Page/Page column 68
[2]Patent: US2013/79341,2013,A1 .Location in patent: Paragraph 0228
[3]Journal of Heterocyclic Chemistry,1988,vol. 25,p. 1737 - 1740

10
[ 62404-62-0 ]
[ 5098-14-6 ]
[ 77856-24-7 ]

Reference： [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 947 - 954

11
[ 62404-62-0 ]
[ 5098-14-6 ]
[ 77856-25-8 ]

Reference： [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 947 - 954

12
[ 43083-12-1 ]
[ 5098-14-6 ]
N-Dicyanomethyl-butyrimidic acid methyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 2253 - 2265

13
[ 57246-71-6 ]
[ 5098-14-6 ]
[ 150437-99-3 ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 2253 - 2265

14
[ 73708-95-9 ]
[ 5098-14-6 ]
[ 73198-27-3 ]

Reference： [1]Journal of Organic Chemistry,1980,vol. 45,p. 2485 - 2489

15
[ 532-54-7 ]
[ 5098-14-6 ]
[ 50627-20-8 ]

Reference： [1]Organic Process Research and Development,2004,vol. 8,p. 897 - 902
[2]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 1621 - 1628

16
[ 79-03-8 ]
[ 5098-14-6 ]
[ 5098-17-9 ]

Reference： [1]Tetrahedron Letters,1989,vol. 30,p. 2631 - 2632

17
[ 67-56-1 ]
[ 89-98-5 ]
[ 5098-14-6 ]
[ 126210-91-1 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 657 - 663

18
[ 67-56-1 ]
[ 555-16-8 ]
[ 5098-14-6 ]
[ 126210-93-3 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 657 - 663

19
[ 67-56-1 ]
[ 10031-82-0 ]
[ 5098-14-6 ]
[ 131195-27-2 ]
[ 131195-34-1 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 657 - 663

20
[ 10031-82-0 ]
[ 5098-14-6 ]
[ 131195-27-2 ]
[ 131195-34-1 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 657 - 663

21
[ 5098-14-6 ]
[ 99790-41-7 ]
[ 131557-50-1 ]

Reference： [1]Synthetic Communications,1990,vol. 20,p. 2519 - 2526

22
[ 5098-14-6 ]
[ 33842-45-4 ]
[ 131557-51-2 ]

Reference： [1]Synthetic Communications,1990,vol. 20,p. 2519 - 2526

23
[ 5098-14-6 ]
[ 13506-16-6 ]
[ 131557-53-4 ]

Reference： [1]Synthetic Communications,1990,vol. 20,p. 2519 - 2526

24
[ 5098-14-6 ]
[ 41154-05-6 ]
[ 131557-52-3 ]

Reference： [1]Synthetic Communications,1990,vol. 20,p. 2519 - 2526

25
[ 5098-14-6 ]
[ 13506-15-5 ]
[ 131557-54-5 ]

Reference： [1]Synthetic Communications,1990,vol. 20,p. 2519 - 2526

26
[ 5098-14-6 ]
[ 13506-18-8 ]
[ 131557-56-7 ]

Reference： [1]Synthetic Communications,1990,vol. 20,p. 2519 - 2526

27
[ 5098-14-6 ]
[ 33842-54-5 ]
[ 131557-57-8 ]

Reference： [1]Synthetic Communications,1990,vol. 20,p. 2519 - 2526

28
[ 5098-14-6 ]
[ 16705-90-1 ]
[ 131557-59-0 ]

Reference： [1]Synthetic Communications,1990,vol. 20,p. 2519 - 2526

29
[ 5098-14-6 ]
[ 22369-14-8 ]
[ 131557-55-6 ]

Reference： [1]Synthetic Communications,1990,vol. 20,p. 2519 - 2526

30
[ 5098-14-6 ]
[ 76282-82-1 ]
[ 76282-84-3 ]

Reference： [1]Journal of Organic Chemistry,1981,vol. 46,p. 1394 - 1402

31
[ 5098-14-6 ]
[ 76282-54-7 ]
[ 73198-29-5 ]

Reference： [1]Journal of Organic Chemistry,1981,vol. 46,p. 1394 - 1402

32
[ 5098-14-6 ]
[ 50382-11-1 ]
[ 79722-53-5 ]

Reference： [1]Journal of Organic Chemistry,1982,vol. 47,p. 116 - 119

33
[ 5098-14-6 ]
[ 73198-23-9 ]
[ 73198-25-1 ]

Reference： [1]Journal of Organic Chemistry,1980,vol. 45,p. 2485 - 2489

34
[ 5098-14-6 ]
[ 73198-24-0 ]
[ 73198-26-2 ]

Reference： [1]Journal of Organic Chemistry,1980,vol. 45,p. 2485 - 2489

35
[ 5098-14-6 ]
[ 92741-29-2 ]
[ 92741-32-7 ]

Reference： [1]Journal of Heterocyclic Chemistry,1984,vol. 21,p. 657 - 660

36
[ 5098-14-6 ]
[ 92741-30-5 ]
[ 92741-32-7 ]

Reference： [1]Journal of Heterocyclic Chemistry,1984,vol. 21,p. 657 - 660

37
[ 5098-14-6 ]
[ 83541-87-1 ]
[ 83497-55-6 ]

Reference： [1]Journal of Heterocyclic Chemistry,1982,vol. 19,p. 593 - 596

38
[ 5098-14-6 ]
[ 95936-45-1 ]
[ 95936-49-5 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 1741 - 1746

39
[ 41507-35-1 ]
[ 5098-14-6 ]
5-amino-2-thiophen-3-yl-oxazole-4-carbonitrile [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

40
[ 10400-19-8 ]
[ 5098-14-6 ]
[ 909077-78-7 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

41
[ 39827-11-7 ]
[ 5098-14-6 ]
5-amino-2-benzo[b]thiophen-2-yl-oxazole-4-carbonitrile [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

42
[ 4136-95-2 ]
[ 5098-14-6 ]
5-amino-2-(2,4,6-trichloro-phenyl)-oxazole-4-carbonitrile [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

43
[ 618-46-2 ]
[ 5098-14-6 ]
5-amino-2-(3-chloro-phenyl)-oxazole-4-carbonitrile [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

44
[ 609-65-4 ]
[ 5098-14-6 ]
5-amino-2-(2-chlorophenyl)oxazole-4-carbonitrile [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

45
[ 1711-05-3 ]
[ 5098-14-6 ]
[ 63066-05-7 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

46
[ 329-15-7 ]
[ 5098-14-6 ]
5-amino-2-(4-trifluoromethyl-phenyl)-oxazole-4-carbonitrile [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

47
4-carbamoyl-benzoyl chloride [ No CAS ]
[ 5098-14-6 ]
4-(5-amino-4-cyano-oxazol-2-yl)-benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

48
[ 5098-14-6 ]
[ 122-01-0 ]
[ 53657-72-0 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

49
[ 5098-14-6 ]
[ 933-88-0 ]
5-amino-2-o-tolyl-oxazole-4-carbonitrile [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

50
[ 5098-14-6 ]
[ 21615-34-9 ]
5-amino-2-(2-methoxyphenyl)oxazole-4-carbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	In 1-methyl-pyrrolidin-2-one; at 120℃;Microwave irradiation;	General procedure: In a 35 mL microwave tube equipped with a magnetic stirrer, aminomalononitrile 4-toluenesulfonate (127 mg, 0.50 mmol), N-methylpyrrolidone (5 mL) and thiophene-2-carbonyl chloride (0.09 mL, 0.60 mmol) were added. The vessel was then sealed using a rubber microwave septum and then placed into the microwave cavity. The reaction mixture was irradiated with 200 W of power and heated to 120C (dynamic profile with cooling). When at 120C it was held by moderation of the power. The vessel was then cooled to rt. The reaction mixture was extracted with ethyl acetate (20 mL) and was initially washed with deionised water (2x15 mL), followed by sat. Na2CO3 (2x15 mL). The organic layer was then dried with MgSO4, filtered then evaporated. Using a combiflash R75 the crude reaction mixture was purified using 1:4 ethyl acetate/ methylene chloride as the elutant to give 4a (91 mg, 94% yield) as a white solid.

Reference： [1]Tetrahedron Letters,2012,vol. 53,p. 1656 - 1659
[2]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

51
[ 5098-14-6 ]
[ 2719-27-9 ]
cyclohexanecarboxylic acid dicyanomethyl-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

52
[ 5098-14-6 ]
[ 1710-98-1 ]
5-amino-2-(4-tert-butyl-phenyl)-oxazole-4-carbonitrile [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

53
[ 532-54-7 ]
[ 5098-14-6 ]
[ 50627-20-8 ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 4279 - 4294

54
[ 5098-14-6 ]
N'-(3-cyano-5-phenylpyrazin-2-yl)-N,N'-dimethylimidoformamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 4279 - 4294

55
[ 5098-14-6 ]
6-Phenyl-pteridin-4-ylamine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 4279 - 4294

56
[ 5098-14-6 ]
5-amino-2-p-tolyl-oxazole-4-carboxylic acid amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

57
[ 5098-14-6 ]
5-amino-2-o-tolyl-oxazole-4-carboxylic acid amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

58
[ 5098-14-6 ]
5-amino-2-(3-methoxy-phenyl)-oxazole-4-carboxylic acid amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

59
[ 5098-14-6 ]
5-amino-2-(2-chloro-phenyl)-oxazole-4-carboxylic acid amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

60
[ 5098-14-6 ]
5-amino-2-(3-chloro-phenyl)-oxazole-4-carboxylic acid amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

61
[ 5098-14-6 ]
5-amino-2-(4-carbamoyl-phenyl)-oxazole-4-carboxylic acid amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2898 - 2908

62
[ 5098-14-6 ]
8-amino-6,7-dihydro-2-(4-methylphenyl)-5H-cyclopenta[e]oxazolo[5,4-b]pyridine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 2199 - 2218

63
[ 5098-14-6 ]
9-amino-5,6,7,8-tetrahydro-2-(4-methylphenyl)-oxazolo[5,4-b]quinoline [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 2199 - 2218

64
[ 5098-14-6 ]
10-amino-6,7,8,9-tetrahydro-2-(4-methylphenyl)-10H-cyclohepta[b]oxazolo[4,5-e]pyridine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 2199 - 2218

65
[ 5098-14-6 ]
[ 19152-93-3 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 1621 - 1628

66
[ 5098-14-6 ]
[ 51324-29-9 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 1621 - 1628

67
[ 5098-14-6 ]
[ 19375-92-9 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 1621 - 1628

68
[ 5098-14-6 ]
[ 116616-67-2 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 1621 - 1628

69
[ 5098-14-6 ]
[ 59599-16-5 ]

Reference： [1]European Journal of Medicinal Chemistry,1976,vol. 11,p. 67 - 72

70
[ 655253-59-1 ]
[ 5098-14-6 ]
[ 655253-56-8 ]

Yield	Reaction Conditions	Operation in experiment
68%	In 1-methyl-pyrrolidin-2-one; for 24h;	A suspension of [1-METHYL-4-PHENYL-1H IMIDAZOLE-5-CARBONYL] chloride (intermediate 4) (0. 80 g) in anhydrous NMP (2 [ML)] was added to [AMINOMALONONITRILE] p-toluenesulfonate (0.92 g) in anhydrous NMP (10 [ML).] The resultant mixture was stirred for 24 hours. The mixture was poured into water (10 mL), extracted with EtOAc (3 x 20 [ML),] organics combined and further washed with water (10 mL), aqueous sodium hydrogen carbonate solution (10 mL) then brine (10 mL). Organics were dried (MgSO4) and evaporated to give a pale gum. Trituration with isohexane (5mL) gave the title compound as a white solid (650 mg, 68%); [1H] NMR [(DMSO-D5)] 8 3.74 (s, [3H),] 7.3-7. 4 (m, 3H), 7.6 (m, 2H), 7.9 (b s, 3H) ; MS m/e [MW] 266.

Reference： [1]Patent: WO2004/13141,2004,A1 .Location in patent: Page 85

71
[ 851088-74-9 ]
[ 851087-05-3 ]
[ 5098-14-6 ]
3-amino-6-(6-methoxy-3-pyridyl)-2-pyrazinecarbonitrile 4-oxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With toluene-4-sulfonic acid; In isopropyl alcohol; at 20 - 50℃; for 3h;	Preparation 3; (1E)-(6-Methoxy-3-pyridyl) (oxo) acetaldehyde oxime (5.4 g) and aminomalonitrile p-toluenesulfonate (7.6 g) were suspended in 2-propanol (108 ml) and stirred at 25C. To the mixture was added p-toluenesulfonic acid (5.71 g). The mixture was heated at 50C for 2 hours, then at ambient temperature for 1 hour. The above reaction mixture was concentrated in vacuo. To the concentrated solution was added sat. aq. NaOAc. Crystals were precipitated. The suspension was stirred at 20C for 15 hours. The crystals were collected by filtration, and dried in vacuo to give 3-amino-6- (6-methoxy-3-pyridyl)-2-pyrazinecarbonitrile 4-oxide as powder (6.65 g). H-NMR (DMSO-d6 : 3.90 (3H, s), 6. 92 (1H, d, J=8.6 Hz), 8. 06 (2H, brs), 8. 23 (1H, dd, J=2. 4,8. 6 Hz), 8. 74 (1H, d, J=2. 4 Hz), 9.21 (1H, s) MS (ESI+) : 244 [M+H] +, IR (KBr) : 3386,3186, 2238, 1639, 1610,1489, 1189 cm-

Reference： [1]Patent: WO2005/40151,2005,A1 .Location in patent: Page/Page column 47-48

72
[ 851087-10-0 ]
[ 5098-14-6 ]
3-amino-6-(1-isopropyl-6-oxo-1,6-dihydro-3-pyridyl)-2-pyrazinecarbonitrile 4-oxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In isopropyl alcohol; at 0 - 80℃; for 4h;	Preparation 9; The mixture of (1E)-(1-isopropyl-6-oxo-1,6-dihydro- 3-pyridyl) (oxo) acetaldehyde oxime (14 g) and aminomalonitrile p-toluenesulfonate (17 g) and IPA (210 ml) was heated at 75-80C and stirred for 2 hours at the same temperature. The reaction mixture was cooled to 0-5C and stirred for 2 hours. The precipitate was collected by filtration, and dried in vacuo, to give 3-amino- 6- (1-isopropyl-6-oxo-1,6-dihyro-3-pyridyl)- 2-pyrazinecarbonitrile 4-oxide (9.2 g). 1H-NMR (DMSO-d6 5) : 1.36 (6H, d, J=6.8 Hz), 5. 09 (1H, m), 6. 48 (lH, d, J=9. 6 Hz), 7. 92-7. 99 (3H, m), 8.28 (1H, d, J=2.6 Hz), 9.25 (1H, s) MS (ESI+) : 293 [M+Na]+ IR (KBr) : 3122, 2200, 1656,1598, 1531, 1174 cm-1

Reference： [1]Patent: WO2005/40151,2005,A1 .Location in patent: Page/Page column 52

73
C₁₅H₁₉NO₂ [ No CAS ]
[ 5098-14-6 ]
[ 836684-66-3 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 17 Preparation OF 3- (5-AMINO-4-BENZOYL-IMIDAZOL-1-YL)-N-CYCLOPROPYL-4-METHYL- benzamide HN HN 2 Me Me 0 0 0 3CH N N --/)- ;--'HN-

Reference： [1]Patent: WO2005/9973,2005,A1 .Location in patent: Page/Page column 80

74
C₁₄H₁₈N₂O₂ [ No CAS ]
[ 5098-14-6 ]
[ 836684-66-3 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium acetate; In acetic acid; at 20℃;	A mixture of 3-amino-N-cyclopropyl-4-methyl-benzamide (380 mg, 2.0 mmol, see Example 1A) in 2.0 mL of triethyl orthoformate was stirred at 120C in microwave for 20 minutes. The solvent was removed under reduced pressure. The residue was redissolved in 5 mL of acetic acid and then aminomalononitrilep- toluenesulfonate (506 mg, 2.0 mmol) and sodium acetate (164 mg, 2.0 mmol) were added. The reaction mixture was stirred at room temperature overnight. The mixture was diluted with 20 mL of water and the pH was adjusted to 8. 0 with aqueous NaOH. The resulting mixture was extracted with EtOAc (3 x 50 mL). The combined organic layers were washed with water (10 mL) and brine (10 mL), dried over MgS04, filtered and concentrated in vacuo. The residue was purified by silica gel column chromatography (10/1, methylene chloride/methanol) to give 2A as a colorless solid (170 mg, 30%). HPLC tR = 1. 39 min; MS m/z 282 [M+H] +.; A. 3- (5-Amino-4-cyano-imidazol-1-yl)-N-cyclopropyl-4-methyl-benzamide A mixture of 3-amino-N-cyclopropyl-4-methyl-benzamide (380 mg, 2.0 mmol) in 2.0 mL of triethyl orthoformate was stirred at 120 C in microwave for 20 minutes. The solvent was removed under reduced pressure. The residue was dissolved in 5 mL of acetic acid and then was added aminomalononitrile p-toluenesulfonate (506 mg, 2.0 mmol) and sodium acetate (164 mg, 2.0 mmol). The reaction mixture was stirred at room temperature overnight. The mixture was diluted with 20 mL of water and the resulting precipitate was filtered to give 3- (5-amino-4-cyano-imidazol- l-yl)-N-cyclopropyl-4-methyl-benzamide 3A as a colorless solid (170 mg, 30%). HPLC tR = 1. 39 min; MS m/z 282 [M+H] +.

Reference： [1]Patent: WO2005/63766,2005,A2 .Location in patent: Page/Page column 56-57; 58-59

75
methanolic ammonia [ No CAS ]
[ 13820-09-2 ]
[ 5098-14-6 ]
4-amino-2-butyl-5-cyanoimidazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium acetate; In methanol; chloroform ether;	EXAMPLE 7 4-Amino-2-butyl-5-cyanoimidazole A solution of potassium acetate (2.94 g), anhydrous methanol (30 mL) and trimethyl orthovalerate (9.73 g) was treated with solid aminomalononitrile p-toluenesulfonate and the resulting suspension was stirred at room temperature for 18 hours under nitrogen atmosphere. Solids were removed by filtration and rinsed with anhydrous methanol (30 mL). The combined filtrate and washings were evaporated and the residue was treated with saturated, anhydrous methanolic ammonia (100 mL) at room temperature. The resulting solution was stirred for 18 hours then it was concentrated to about 50 mL. The concentrate was treated with activated charcoal and filtered. The filtrate was evaporated and the residue was purified by flash chromatography on silica gel, eluding with ethyl acetate-hexane (70:30) to give pure product as a gum upon evaporation. This gum was redissolved in chloroform ether (1:2) and concentrated at reduced pressure to afford a solid which was collected by filtration and rinsed with ether affording the desired product, mp 115-116 C. 1 H-NMR (CDCl3) delta 9.0 (br, 1H), 4.2 (br, 2H), 2.6 (t, 2H), 1.6 (m, 2H), 1.3 (m, 2H), 0.9 (t, 3H).
	With potassium acetate; In methanol; chloroform ether;	EXAMPLE 7 4-Amino-2-butyl-5-cyanoimidazole A solution of potassium acetate (2.94 g), anhydrous methanol (30 mL) and trimethyl orthovalerate (9.73 g) was treated with solid aminomalononitrile p-toluenesulfonate and the resulting suspension was stirred at room temperature for 18 hours under nitrogen atmosphere. Solids were removed by filtration and rinsed with anhydrous methanol (30 mL). The combined filtrate and washings were evaporated and the residue was treated with saturated, anhydrous methanolic ammonia (100 mL) at room temperature. The resulting solution was stirred for 18 hours then it was concentrated to about 50 mL. The concentrate was treated with activated charcoal and filtered. The filtrate was evaporated and the residue was purified by flash chromatography on silica gel, eluding with ethyl acetate-hexane (70:30) to give pure product as a gum upon evaporation. This gum was redissolved in chloroform-ether (1:2) and concentrated at reduced pressure to afford a solid which was collected by filtration and rinsed with ether affording the desired product, mp 115-116 C. 1 H-NMR (CDCl3) delta9.0 (br, 1H),

Reference： [1]Patent: US5210211,1993,A
[2]Patent: US5276048,1994,A

76
[ 5098-14-6 ]
[ 623-51-8 ]
2,3-diamino-3-(2-ethoxycarbonylethylthio)acrylonitrile p-toluenesulfonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With toluene-4-sulfonic acid; triethylamine; In ethyl acetate; acetonitrile;	EXAMPLE 7 STR13 To a suspension of ethyl 2-mercaptoacetate (0.4 g) and 2-aminomalononitrile-p-toluenesulfonate (0.76 g) in acetonitrile (10 ml) added dropwise triethylamine (0.6 g) at room temperature and was stirred for 5 hours. The mixture was evaporated under reduced pressure. Ethyl acetate (20 ml) was added to the residue, washed with water, dried over magnesium sulfate and evaporated again. A solution of p-toluenesulfonic acid (0.6 g) in acetonitrile (20 ml) was added to the residue and allowed to stand overnight in the refregirator. The precipitate solid was collected by filtration, washed thoroughly with acetonitrile and dried in vacuo. 0.46 g of 2,3-diamino-3-(2-ethoxycarbonylethylthio)acrylonitrile p-toluenesulfonate (Compound No. 33) was obtained as white powder: m.p. 197-199 C. (dec.)

Reference： [1]Patent: US4990630,1991,A

77
[ 5098-14-6 ]
[ 306-44-5 ]
[ 19994-56-0 ]

Yield	Reaction Conditions	Operation in experiment
	In isopropyl alcohol; at 20℃; for 18h;	Aminomalononitrile p-toluenesulfonate salt (20.0 g, 79 ?unol) and pyruvaldehyde 1-oxime (6.88 g, 79 ?unol) were combined in a flask. iPrOH (140 mL) was added, and the resulting yellow slurry was allowed to stir at room temperature for 18 h, during which time a yellow precipitate accumulated. The mixture was filtered and the precipitate was washed with iPrOH (2 x 50 mL) and DI H2O (20 mL) , then lyophilized to give 2-amino-3-cyano-5- methypyrazine N-oxide (10.7 g) . The pyrazine N-oxide was suspended in MeOH (22 mL) and AcOH (5 mL) . To this, 5% Pt/C (1.6 g) and Darco KB-B (8 g) were carefully added. The mixture was allowed to absorb H2 at 60 psi for 18 h. The reaction was quenched with 25% NaOH (34 mL) and purged with N2 for 30 min. The mixture was filtered through a bed of wet celite and washed with MeOH (4 x 100 mL) . The filtrate was concentrated in vacuo to a quarter volume. The filtrate was diluted with EtOAc (150 mL) and washed with 5% NaOH (30 mL) and back extracted with EtOAc (2 x 70 mL) . The organic layers were combined and washed with sat'd NaCl (20 mL) , filtered, and concentrated in vacuo to give an orange sticky solid (5.16 g) .
	In isopropyl alcohol; at 18 - 25℃;	To a solution of isonitrosoacetone (1.74 g) in /-PrOH (30 mL) was added aminomalononitrile/?- toluenesulfonate (5.0 g) and the resulting mixture was stirred overnight at room temperature. The title compound started to precipitate 10 minutes after complete dissolution of the starting materials had occurred, and was collected by filtration the next day. 1H NMR (300 MHz, MeOD) delta 8.29 (s, 1 H) 2.36 (s, 3 H).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 6524 - 6528
[2]Patent: WO2006/105262,2006,A1 .Location in patent: Page/Page column 65
[3]Patent: WO2008/117050,2008,A1 .Location in patent: Page/Page column 71

78
[ 36568-05-5 ]
[ 109-77-3 ]
[ 5098-14-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; toluene-4-sulfonic acid; acetic acid; sodium nitrite;Pt/C; In water; toluene;	Example 1 Production of aminomalonic acid dinitrile p-toluene-sulfonate 13.8 g (0.200 mole) of sodium nitrite in 40 g of water was added to 13.2 g (0.200 mole) of malonic acid dinitrile (MDN) in 60 g of water in 30 minutes at 20 C. In this case, the pH of the solution was kept constant at 4 by the addition of sulfuric acid. The solution was stirred for 4 hours at 20 C., mixed with 70 g of 20 percent sulfuric acid and extracted with 4*90 g of ethyl acetate. The organic phase was dried for 2 hours on sodium sulfate and concentrated to 150 g. This phase containing the hydroximinomalonic acid dinitrile was mixed with 250 g of acetic acid and hydrogenated at 10 bars of hydrogen pressure and room temperature on 3.0 g of Pt/C (5 percent). The reaction mixture was filtered. The filtrate was mixed with 38.0 g (0.200 mole) of p-toluenesulfonic acid, concentrated to a total of 280 g, mixed with 600 g of toluene and allowed to stand for 12 hours at 4 C. The precipitated aminomalonic acid dinitrile p-toluenesulfonate was filtered off, washed with toluene and dried. The yield of the product was 44.93 g (74.9 percent of theory). The melting point of the product was 163.5 to 163.8 C. After recrystallization from ethanol, a product with a melting point of 167.0 to 168.0 C. was obtained.

Reference： [1]Patent: US4827015,1989,A

79
[ 36823-88-8 ]
[ 5098-14-6 ]
N-dicyanomethyl-4-trifluoromethoxy-benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; at 0 - 20℃; for 3h;	Preparation examples N-[2-(2-Chloro-phenoxy)-1.1 -dicvano-ethylM-trifluoromethoxy-benzamide a) To a solution of 6g aminomalononitrile p-toluenesulfonate in 60 ml pyridine, cooled to 00C, a solution of 5.32g 4-trifluoromethoxybenzoyl chloride in 60 ml pyridine is added slowly. The reaction mixture is stirred for 1 h at 00C and an additional 2 h at room temperature. After evaporation of the solvent to dryness the residue is dissolved in ethyl acetate and washed successively with a 1 M HCI solution, a saturated solution of sodium bicarbonate, water and brine. The organic phase is separated and dried over magnesium sulfate, filtered and concentrated in vacuo to give Lambda/-Dicyanomethyl-4-trifluoromethoxy-benzamide as a beige solid.

Reference： [1]Patent: WO2007/17088,2007,A1 .Location in patent: Page/Page column 29

80
[ 527-69-5 ]
[ 5098-14-6 ]
[ 958633-56-2 ]
[ 124927-64-6 ]

Reference： [1]Heterocycles,2007,vol. 71,p. 2249 - 2262

81
[ 5271-67-0 ]
[ 5098-14-6 ]
[ 909077-40-3 ]

Yield	Reaction Conditions	Operation in experiment
94%	In 1-methyl-pyrrolidin-2-one; at 120℃;Microwave irradiation;	In a 35 mL microwave tube equipped with a magnetic stirrer, aminomalononitrile 4-toluenesulfonate (127 mg, 0.50 mmol), N-methylpyrrolidone (5 mL) and thiophene-2-carbonyl chloride (0.09 mL, 0.60 mmol) were added. The vessel was then sealed using a rubber microwave septum and then placed into the microwave cavity. The reaction mixture was irradiated with 200 W of power and heated to 120C (dynamic profile with cooling). When at 120C it was held by moderation of the power. The vessel was then cooled to rt. The reaction mixture was extracted with ethyl acetate (20 mL) and was initially washed with deionised water (2x15 mL), followed by sat. Na2CO3 (2x15 mL). The organic layer was then dried with MgSO4, filtered then evaporated. Using a combiflash R75 the crude reaction mixture was purified using 1:4 ethyl acetate/ methylene chloride as the elutant to give 4a (91 mg, 94% yield) as a white solid. 1H NMR (DMSO-d6) delta = 8.01 (2H, brs), 7.71 (1H, d, J = 4.7 Hz), 7.47 (1H, d, J = 3.7 Hz), 7.16 (1H, pt, J = 5.1 Hz). 13C NMR (DMSO-d6) delta = 161.8, 145.7, 128.7, 128.3, 128.0, 126.8, 115.1, 83.7. HRMS: m/z calculated for C8H6N3OS [M+H] +: 192.0026, Found: 192.0025. Anal. Calcd for C8H5N3OS.0.5 H2O: C, 49.32; H, 2.79. Found: C, 49.64; H, 2.78.

Reference： [1]Tetrahedron Letters,2012,vol. 53,p. 1656 - 1659
[2]Heterocycles,2007,vol. 71,p. 2249 - 2262

82
[ 39178-35-3 ]
[ 5098-14-6 ]
[ 958693-51-1 ]
[ 958633-55-1 ]

Reference： [1]Heterocycles,2007,vol. 71,p. 2249 - 2262

83
[ 20260-53-1 ]
[ 5098-14-6 ]
[ 909077-78-7 ]

Reference： [1]Heterocycles,2007,vol. 71,p. 2249 - 2262

84
[ 3282-30-2 ]
[ 5098-14-6 ]
[ 958633-58-4 ]

Reference： [1]Heterocycles,2007,vol. 71,p. 2249 - 2262

85
[ 403-43-0 ]
[ 5098-14-6 ]
[ 958633-52-8 ]

Yield	Reaction Conditions	Operation in experiment
96%	In 1-methyl-pyrrolidin-2-one; at 120℃;Microwave irradiation;	General procedure: In a 35 mL microwave tube equipped with a magnetic stirrer, aminomalononitrile 4-toluenesulfonate (127 mg, 0.50 mmol), N-methylpyrrolidone (5 mL) and thiophene-2-carbonyl chloride (0.09 mL, 0.60 mmol) were added. The vessel was then sealed using a rubber microwave septum and then placed into the microwave cavity. The reaction mixture was irradiated with 200 W of power and heated to 120C (dynamic profile with cooling). When at 120C it was held by moderation of the power. The vessel was then cooled to rt. The reaction mixture was extracted with ethyl acetate (20 mL) and was initially washed with deionised water (2x15 mL), followed by sat. Na2CO3 (2x15 mL). The organic layer was then dried with MgSO4, filtered then evaporated. Using a combiflash R75 the crude reaction mixture was purified using 1:4 ethyl acetate/ methylene chloride as the elutant to give 4a (91 mg, 94% yield) as a white solid.

Reference： [1]Tetrahedron Letters,2012,vol. 53,p. 1656 - 1659
[2]Heterocycles,2007,vol. 71,p. 2249 - 2262

86
[ 5098-14-6 ]
[ 79-30-1 ]
[ 958633-57-3 ]
[ 124927-63-5 ]

Reference： [1]Heterocycles,2007,vol. 71,p. 2249 - 2262

87
[ 43083-12-1 ]
[ 5098-14-6 ]
[ 127828-22-2 ]
[ 960253-94-5 ]

Yield	Reaction Conditions	Operation in experiment
77%		Part EUnder a nitrogen atmosphere, aminomalononitrile p-toluenesulfonate (55.0 g, 0.217 mol) and anhydrous THF (1.1 L) were combined, and triethylamine (23.1 g, 0.228 mol) was added with stirring to the resulting suspension. After the suspension was stirred for 25 minutes; the reaction became homogeneous, and trimethyl orthobutyrate (36.5 mL, 0.228 mol) was added. The solution was heated at reflux for 75 minutes. An analysis by TLC indicated the presence of starting material, and additional trimethyl orthobutyrate (3.5 mL) was added. The solution was heated at reflux for another 15 minutes and allowed to cool to 25 C. Triethylamine (32 mL, 0.29 mol) and <strong>[127828-22-2]tert-butyl 2-(2-aminoethoxy)ethylcarbamate</strong> (48.8 g, 0.239 mol) were added, and the reaction was stirred for 18 hours at room temperature. The volatiles were removed under reduced pressure, and the residue was partitioned between dichloromethane (1 L) and saturated aqueous sodium bicarbonate (250 mL). The organic layer was separated and washed sequentially with saturated aqueous sodium carbonate (250 mL) and brine (250 mL), dried over sodium sulfate, filtered, and concentrated under reduced pressure. The residue was combined with material from another run and purified by column chromatography on silica gel (eluting with 20% ethyl acetate in hexane) to provide 67 g (77%) of tert-butyl 2-[2-(5-amino-4-cyano-2-propyl-1H-imidazol-1-yl)ethoxy]ethylcarbamate as an orange semi-solid.

Reference： [1]Patent: US2011/269965,2011,A1 .Location in patent: Page/Page column 34

88
[ 27810-64-6 ]
[ 5098-14-6 ]
[ 1609377-41-4 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 4035 - 4048

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P250	Do not subject to grinding/shock/friction.
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P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
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Response
Code	Phrase
P301	IF SWALLOWED:
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P378
P380	Evacuate area.
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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P370 + P376	In case of fire: Stop leak if safe to Do so.
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Code	Phrase
P401
P402	Store in a dry place.
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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.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

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. 5098-14-6 ] {[proInfo.proName]}

Quality Control of [ 5098-14-6 ]

Related Doc. of [ 5098-14-6 ]

Product Details of [ 5098-14-6 ]

Calculated chemistry of [ 5098-14-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 5098-14-6 ]

Application In Synthesis of [ 5098-14-6 ]

[ 5098-14-6 ] Synthesis Path-Upstream 1~4

[ 5098-14-6 ] Synthesis Path-Downstream 1~88

Pharmaceutical Intermediates of [ 5098-14-6 ]

Imiquimod Related Intermediates

Related Functional Groups of [ 5098-14-6 ]

Aryls

Sulfonic Acids

Amines

Nitriles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 5098-14-6 ]

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[ 5098-14-6 ]