[ CAS No. 3034-48-8 ] {[proInfo.proName]}

Name: 3034-48-8|2-Bromo-5-nitrothiazole|98%
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SKU: A342770
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Quality Control of [ 3034-48-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 3034-48-8 ]

CAS No. :	3034-48-8	MDL No. :	MFCD00005317
Formula :	C₃HBrN₂O₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANIJFZVZXZQFDH-UHFFFAOYSA-N
M.W :	209.02	Pubchem ID :	18211
Synonyms :

Calculated chemistry of [ 3034-48-8 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.64
TPSA :	86.95 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.284 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0457 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	6.11 mg/ml ; 0.0292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

Safety of [ 3034-48-8 ]

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 [ 3034-48-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 3034-48-8 ]
Downstream synthetic route of [ 3034-48-8 ]

[ 3034-48-8 ] Synthesis Path-Upstream 1~3

1
[ 121-66-4 ]
[ 3034-48-8 ]

Reference： [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1993, vol. 74, # 1-4, p. 249 - 260
[2] ChemMedChem, 2014, vol. 9, # 8, p. 1850 - 1859
[3] Proceedings - Indian Academy of Sciences, Section A, 1945, # 22, p. 362,376
[4] Helvetica Chimica Acta, 1950, vol. 33, p. 306,312
[5] Tetrahedron Letters, 1997, vol. 38, # 12, p. 2085 - 2086
[6] Patent: US5883110, 1999, A,
[7] Patent: US6080772, 2000, A,
[8] Patent: US5798374, 1998, A,
[9] Patent: US5883110, 1999, A,
[10] Russian Journal of General Chemistry, 2010, vol. 80, # 12, p. 2572 - 2589

2
[ 121-66-4 ]
[ 71-41-0 ]
[ 3034-48-8 ]

Reference： [1] Patent: US6080772, 2000, A,
[2] Patent: US6080772, 2000, A,
[3] Patent: US6080772, 2000, A,

3
[ 96-50-4 ]
[ 3034-48-8 ]

Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1974, vol. 316, p. 349 - 352

[ 3034-48-8 ] Synthesis Path-Downstream 1~88

1
[ 121-66-4 ]
[ 3034-48-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium nitrite;	Example 12 3-[(5-nitrothiazol-2-yl)mercapto]-5-phenyl-1,2,4-triazole (SU4390) (Compound 7) The key starting material 2-bromo-5-nitrothiazole was prepared by treating 2-amino-5-nitrothiazole (Aldrich) with sodium nitrite and hydrogen bromide (Fr. Demande 2,015,434, 1970).
	With sodium nitrite;	Example 1 3-[(5-nitrothiazol-2-yl)mercapto]-5-phenyl-1,2,4-triazole (Compound 1) The starting material 2-bromo-5-nitrothiazole was prepared by treating 2-amino-5-nitrothiazole (Aldrich) with sodium nitrite and hydrogen bromide (Fr. Demande 2,015,434, 1970).
	With sodium nitrite;	Example 1 3-[(5-nitrothiazol-2-yl)mercapto]-5-phenyl-1,2,4-triazole (Compound 7) The starting material 2-bromo-5-nitrothiazole was prepared by treating 2-amino-5-nitrothiazole (Aldrich) with sodium nitrite and hydrogen bromide (Fr. Demande 2,015,434, 1970).

Reference： [1]Phosphorus, Sulfur and Silicon and the Related Elements,1993,vol. 74,p. 249 - 260
[2]ChemMedChem,2014,vol. 9,p. 1850 - 1859
[3]Proceedings - Indian Academy of Sciences, Section A,1945,p. 362,376
[4]Tetrahedron Letters,1997,vol. 38,p. 2085 - 2086
[5]Patent: US5883110,1999,A
[6]Patent: US6080772,2000,A
[7]Patent: US5798374,1998,A
[8]Russian Journal of General Chemistry,2010,vol. 80,p. 2572 - 2589

2
[ 110-85-0 ]
[ 3034-48-8 ]
[ 17832-56-3 ]

Reference： [1]Journal of Medicinal Chemistry,1967,vol. 10,p. 1138 - 1143

3
[ 1121-92-2 ]
[ 3034-48-8 ]
[ 21166-10-9 ]

Reference： [1]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

4
[ 20112-79-2 ]
[ 3034-48-8 ]
[ 37422-15-4 ]

Reference： [1]Journal of Medicinal Chemistry,1974,vol. 17,p. 835 - 840

5
[ 6602-28-4 ]
[ 3034-48-8 ]
3-(5-nitro-thiazol-2-yloxy)-pyridine 1-oxide [ No CAS ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1976,vol. 14,p. 756 - 758

6
[ 6320-03-2 ]
[ 3034-48-8 ]
[ 53316-68-0 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1974,vol. 316,p. 349 - 352

7
[ 539-23-1 ]
[ 3034-48-8 ]
[ 21830-35-3 ]

Reference： [1]Journal of medicinal chemistry,1969,vol. 12,p. 521 - 524

8
[ 92-54-6 ]
[ 3034-48-8 ]
[ 57260-47-6 ]

Reference： [1]Journal of Medicinal Chemistry,1975,vol. 18,p. 1216 - 1223

9
[ 100-60-7 ]
[ 3034-48-8 ]
[ 21166-13-2 ]

Reference： [1]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

10
[ 100-60-7 ]
[ 3034-48-8 ]
[ 21166-12-1 ]

Reference： [1]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

11
[ 151-18-8 ]
[ 3034-48-8 ]
[ 43152-45-0 ]

Reference： [1]Journal of Medicinal Chemistry,1973,vol. 16,p. 1027 - 1030

12
[ 924-73-2 ]
[ 3034-48-8 ]
[ 33441-15-5 ]

Reference： [1]Journal of Medicinal Chemistry,1971,vol. 14,p. 10 - 16

13
[ 109-84-2 ]
[ 3034-48-8 ]
[ 33441-27-9 ]

Reference： [1]Journal of Medicinal Chemistry,1971,vol. 14,p. 10 - 16

14
[ 111-94-4 ]
[ 3034-48-8 ]
[ 21166-03-0 ]

Reference： [1]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

15
[ 637-89-8 ]
[ 3034-48-8 ]
[ 53316-70-4 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1974,vol. 316,p. 349 - 352

16
[ 7217-59-6 ]
[ 3034-48-8 ]
[ 53316-71-5 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1974,vol. 316,p. 349 - 352

17
[ 5858-18-4 ]
[ 3034-48-8 ]
[ 53316-66-8 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1974,vol. 316,p. 349 - 352

18
[ 1122-41-4 ]
[ 3034-48-8 ]
[ 53316-67-9 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1974,vol. 316,p. 349 - 352

19
[ 52516-17-3 ]
[ 3034-48-8 ]
[ 24582-26-1 ]

Reference： [1]Journal of medicinal chemistry,1969,vol. 12,p. 521 - 524

20
[ 368-39-8 ]
[ 3034-48-8 ]
2-Brom-3-ethyl-5-nitro-thiazolium-tetrafluoroborat [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1976,vol. 59,p. 155 - 164

21
[ 141-97-9 ]
[ 3034-48-8 ]
[ 33441-30-4 ]

Reference： [1]Journal of Medicinal Chemistry,1971,vol. 14,p. 10 - 16

22
[ 3811-73-2 ]
[ 3034-48-8 ]
[ 40045-75-8 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1976,vol. 14,p. 756 - 758

23
[ 100-52-7 ]
[ 3034-48-8 ]
[ 33441-24-6 ]

Reference： [1]Journal of Medicinal Chemistry,1971,vol. 14,p. 10 - 16

24
[ 24387-68-6 ]
[ 3034-48-8 ]
[ 63010-24-2 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1976,vol. 14,p. 756 - 758

25
[ 41840-27-1 ]
[ 3034-48-8 ]
[ 40045-70-3 ]

Reference： [1]Zeitschrift fur Chemie,1974,vol. 14,p. 472

26
[ 3034-48-8 ]
[ 142-84-7 ]
[ 21165-99-1 ]

Reference： [1]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

27
[ 3034-48-8 ]
[ 142-84-7 ]
[ 21165-98-0 ]

Reference： [1]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

28
[ 3034-48-8 ]
[ 1068-57-1 ]
[ 32081-10-0 ]

Reference： [1]Journal of Medicinal Chemistry,1971,vol. 14,p. 10 - 16

29
[ 3034-48-8 ]
[ 102-49-8 ]
[ 50591-77-0 ]

Reference： [1]Journal of Pharmaceutical Sciences,1973,vol. 62,p. 1785 - 1789

30
[ 3034-48-8 ]
[ 124-40-3 ]
[ 21165-97-9 ]

Reference： [1]Journal of Heterocyclic Chemistry,1996,vol. 33,p. 1191 - 1194
[2]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

31
[ 3034-48-8 ]
[ 108-18-9 ]
[ 21166-00-7 ]

Reference： [1]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

32
[ 3034-48-8 ]
[ 62-53-3 ]
[ 21166-17-6 ]

Reference： [1]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

33
[ 3034-48-8 ]
[ 101-83-7 ]
[ 21166-14-3 ]

Reference： [1]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

34
[ 3034-48-8 ]
[ 2396-68-1 ]
[ 53316-69-1 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1974,vol. 316,p. 349 - 352

35
[ 3034-48-8 ]
[ 1849-36-1 ]
[ 53316-73-7 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1974,vol. 316,p. 349 - 352

36
[ 3034-48-8 ]
[ 95-95-4 ]
[ 63010-23-1 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1976,vol. 14,p. 756 - 758

37
[ 3034-48-8 ]
[ 157930-09-1 ]
[ 63010-20-8 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1976,vol. 14,p. 756 - 758

38
[ 3034-48-8 ]
[ 624-84-0 ]
[ 57791-34-1 ]

Reference： [1]European Journal of Medicinal Chemistry,1975,vol. 10,p. 268 - 272

39
[ 3034-48-8 ]
[ 20677-73-0 ]
[ 63010-26-4 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1976,vol. 14,p. 756 - 758

40
[ 3034-48-8 ]
[ 100-61-8 ]
[ 21166-18-7 ]

Reference： [1]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

41
[ 3034-48-8 ]
[ 124-02-7 ]
[ 21166-02-9 ]

Reference： [1]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

42
[ 3034-48-8 ]
[ 124-02-7 ]
[ 21166-01-8 ]

Reference： [1]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

43
[ 3034-48-8 ]
[ 137-06-4 ]
[ 53316-74-8 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1974,vol. 316,p. 349 - 352

44
[ 3034-48-8 ]
[ 4114-31-2 ]
[ 33441-26-8 ]

Reference： [1]Journal of Medicinal Chemistry,1971,vol. 14,p. 10 - 16

45
[ 3034-48-8 ]
[ 87-25-2 ]
[ 24582-25-0 ]

Reference： [1]Journal of medicinal chemistry,1969,vol. 12,p. 521 - 524

46
[ 3034-48-8 ]
[ 1193-02-8 ]
[ 53469-34-4 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1974,vol. 316,p. 349 - 352

47
[ 3034-48-8 ]
[ 1126-81-4 ]
[ 53316-72-6 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1974,vol. 316,p. 349 - 352

48
[ 3034-48-8 ]
[ 103-49-1 ]
[ 21166-16-5 ]

Reference： [1]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

49
[ 3034-48-8 ]
[ 103-49-1 ]
[ 21166-15-4 ]

Reference： [1]Helvetica Chimica Acta,1968,vol. 51,p. 1723 - 1733

50
[ 3034-48-8 ]
[ 94626-55-8 ]
4-(2-methyl-[1,3]dioxolan-2-yl)-1-(5-nitro-thiazol-2-yl)-piperidine [ No CAS ]

Reference： [1]Journal of medicinal chemistry,1969,vol. 12,p. 521 - 524

51
[ 3034-48-8 ]
[ 63010-02-6 ]
[ 63010-25-3 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1976,vol. 14,p. 756 - 758

52
[ 3034-48-8 ]
[ 26245-59-0 ]

Yield	Reaction Conditions	Operation in experiment
72%	With hydrazine; In tetrahydrofuran; at 20℃; for 3h;	PREPARATION 1 1Preparation of 2-hydrazinyl-5-nitrothiazole ; To a stirred solution of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> (1.00 g, 4.78 mmol) in tetrahydrofuran (50 mL) was added hydrazine monohydrate (0.46 mL, 9.56 mmol), followed by additional tetrahydrofuran (20 mL). The resultant suspension was stirred <n="68"/>for 3 h at ambient temperature. The reaction mixture was filtered and the filtrate was concentrated in vacuo. The residue was triturated with diethyl ether (40 ml.) and the solid was collected by suction filtration, washed with diethyl ether, air-dried and dried under high vacuum to afford 2-hydrazinyl-5-nitrothiazole as a rust-colored solid in 72percent yield (0.551 g): 1H NMR (300 MHz, DMSO-d6) delta 10.58 (br s, 1 H), 8.28 (s, 1 H), 5.56 (br s, 2H).

Reference： [1]Patent: WO2008/121861,2008,A2 .Location in patent: Page/Page column 66-67
[2]Journal of Medicinal Chemistry,1971,vol. 14,p. 10 - 16

53
[ 84345-15-3 ]
[ 3034-48-8 ]
3-Benzyl-2-(5-nitro-thiazol-2-ylsulfanyl)-3H-imidazole-4-carboxylic acid [ No CAS ]

Reference： [1]Arzneimittel-Forschung/Drug Research,1987,vol. 37,p. 377 - 379

54
[ 6959-66-6 ]
[ 3034-48-8 ]
[ 40045-68-9 ]

Reference： [1]European Journal of Medicinal Chemistry,1981,vol. 16,p. 233 - 239

55
[ 3034-48-8 ]
[ 51-52-5 ]
[ 79134-09-1 ]

Reference： [1]European Journal of Medicinal Chemistry,1981,vol. 16,p. 233 - 239

56
[ 3034-48-8 ]
[ 3179-31-5 ]
[ 79134-06-8 ]

Reference： [1]European Journal of Medicinal Chemistry,1981,vol. 16,p. 233 - 239

57
[ 3034-48-8 ]
[ 29490-19-5 ]
[ 40045-40-7 ]

Reference： [1]European Journal of Medicinal Chemistry,1981,vol. 16,p. 233 - 239

58
[ 3034-48-8 ]
[ 134469-07-1 ]
[ 39259-59-1 ]

Reference： [1]European Journal of Medicinal Chemistry,1981,vol. 16,p. 233 - 239
[2]Bioorganic and Medicinal Chemistry,2009,vol. 17,p. 2712 - 2717

59
[ 3034-48-8 ]
[ 16691-43-3 ]
[ 79134-07-9 ]

Reference： [1]European Journal of Medicinal Chemistry,1981,vol. 16,p. 233 - 239

60
[ 3034-48-8 ]
[ 2349-67-9 ]
[ 40045-50-9 ]

Reference： [1]European Journal of Medicinal Chemistry,1981,vol. 16,p. 233 - 239
[2]Journal of Medicinal Chemistry,2009,vol. 52,p. 1943 - 1952

61
[ 3034-48-8 ]
[ 1004-40-6 ]
[ 79134-10-4 ]

Reference： [1]European Journal of Medicinal Chemistry,1981,vol. 16,p. 233 - 239

62
[ 3034-48-8 ]
[ 131242-36-9 ]
[ 40045-67-8 ]

Reference： [1]European Journal of Medicinal Chemistry,1981,vol. 16,p. 233 - 239

63
[ 3034-48-8 ]
[ 60-56-0 ]
[ 39259-57-9 ]

Reference： [1]European Journal of Medicinal Chemistry,1981,vol. 16,p. 233 - 239

64
[ 3034-48-8 ]
[ 2382-96-9 ]
[ 39259-58-0 ]

Reference： [1]European Journal of Medicinal Chemistry,1981,vol. 16,p. 233 - 239
[2]Bioorganic and Medicinal Chemistry,2009,vol. 17,p. 2712 - 2717

65
[ 722495-12-7 ]
[ 3034-48-8 ]
(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-((2S,3R,4S,6R)-4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-ethyl-4,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-7-[(E)-3-(5-nitro-thiazol-2-yl)-allyloxy]-oxacyclotetradecane-2,10-dione 10-oxime [ No CAS ]

Reference： [1]Medicinal Chemistry Research,2003,vol. 12,p. 111 - 129

66
4-(4'-amino-1,1'-biphenyl-4-yl)-2,2-dimethyl-4-oxobutanoic acid [ No CAS ]
[ 3034-48-8 ]
2,2-Dimethyl-4-{4'-[(5-nitro-1,3-thiazol-2-yl)amino]-1,1'-biphenyl-4-yl}-4-oxobutanoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
10%	In butan-1-ol; at 90℃;	EXAMPLE 9 2,2-Dimethyl-4-{4'-[(5-nitro-1,3-thiazol-2-yl)amino]-1,1'-biphenyl-4-yl}-4-oxobutanoic acid In a 8-mL screw-cap vial, a mixture of 4-(4'-amino-1,1'-biphenyl-4-yl)-2,2-dimethyl-4-oxobutanoic acid (60 mg, 0.20 mmol) and <strong>[3034-48-8]2-bromo-5-nitro-1,3-thiazole</strong> (63.3 mg, 0.30 mmol) in 4 mL n-butanol was heated at 90° C. overnight. The solvent was removed under reduced pressure. The mixture was dissolved in 5 mL 1:4 MeOH/DMF and purified by reverse-phase HPLC to provide 8.9 mg (10percent) of the desired product. 1H NMR (400 MHz, DMSO-d6) delta 11.55 (br s, 1H), 8.50 (s, 11H), 7.70-8.05 (m, 8H), 3.15 (d, 1H), 1.25 (s, 6H); LC-MS m/z 426.2 (MH+), ret. time 3.12 min.

Reference： [1]Patent: US2004/224997,2004,A1 .Location in patent: Page 41; 75

67
[ 110-85-0 ]
[ 3034-48-8 ]
[ 46298-53-7 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetonitrile;	(1) 1-(5-Nitrothiazol-2-yl)piperazine To a solution of piperazine (18.2 g) and potassium carbonate (12.6 g) in acetonitrile (150 ml) was added <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> (14.7 g) at 40° C. and the mixture was stirred at 60° C. for 40 min. The reaction mixture was poured into water and extracted with chloroform. The extract was washed with saturated brine and dried over anhydrous sodium sulfate. The solvent was evaporated to give a brown solid (11.2 g). The obtained brown solid was purified by silica gel column chromatography (developing solvent; chloroform:methanol=9:1) to give the title compound (4.8 g) as yellow crystals. 1H-NMR(DMSO-d6)(delta: 2.80(4H, t, J=5.3 Hz), 3.55(4H, t, J=5.3 Hz), 8.37(1H, s); MS(EI): 214(M+);
		Synthesis of 1-(5-nitrothiazol-2-yl)piperazine 1-(5-nitrothiazol-2-yl)piperazine was obtained by reaction of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> with piperazine under the conditions described above Precursor BBB24.

Reference： [1]Patent: US6455528,2002,B1
[2]Patent: US2007/112011,2007,A1

Yield	Reaction Conditions	Operation in experiment
		Reaction of the sodium salt of 3-(1-ethyl-3-methylpyrazol-5-yl)-5-mercapto-4-(3-methoxy-n-propyl)-1,2,4-triazole (0.73 g) with 2-bromo-5-nitrothiazole (0.52 g) yielded crude 3-(1-ethyl-3-methylpyrazol-5-yl)-4-(3-methoxy-n-propyl)-5-[5-(nitrothiazol-2-yl)mercapto]-1,2,4-triazole as in Example 1. Crystallization from ethanol and water gave 0.3 g of 3-(1-ethyl-3-methylpyrazol-5-yl)-4-(3-methoxy-n-propyl)-5-[5-(nitrothiazol-2-yl)mercapto]-1,2,4-triazole, a light brown solid, MP 117°-118° C.
		Reaction of the sodium salt of 3-(1-ethyl-3-methylpyrazol-5-yl)-5-mercapto-4-(3-methoxy-n-propyl)-1,2,4-triazole(0.73 g) with 2-bromo-5-nitrothiazole (0.52 g) yielded crude 3-(1-ethyl-3-methylpyrazol-5-yl)-4-(3-methoxy-n-propyl)-5-[5-(nitrothiazol-2-yl)mercapto]-1,2,4-triazole as in Example 1. Crystallization from ethanol and water gave 0.3 g of 3-(1-ethyl-3-methylpyrazol-5-yl)-4-(3-methoxy-n-propyl)-5-[5-(nitrothiazol-2-yl)mercapto]-1,2,4-triazole, a light brown solid, MP 117-118° C.
		Reaction of the sodium salt of 3-(1-ethyl-3-methylpyrazol-5-yl)-5-mercapto-4-(3-methoxy-n-propyl)-1,2,4-triazole(0.73 g) with 2-bromo-5-nitrothiazole (0.52 g) yielded crude 3-(1 -ethyl-3-methylpyrazol-5-yl)-4-(3-methoxy-n-propyl)-5-[5-(nitrothiazol-2-yl)mercapto]-1,2,4-triazole as in Example 1. Crystallization from ethanol and water gave 0.3 g of 3-(1-ethyl-3-methylpyrazol-5-yl)-4-(3-methoxy-n-propyl)-5-[5-(nitrothiazol-2-yl)mercapto]-1,2,4-triazole, a light brown solid, MP 117°-118° C.

69
4-benzyl-3-hydroxy-5-mercapto-1,2,4-triazole [ No CAS ]
[ 13431-41-9 ]
[ 541-41-3 ]
[ 622-78-6 ]
[ 3034-48-8 ]
4-benzyl-3-hydroxy-5-[(5-nitrothien-2-yl)mercapto]1,2,4-triazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example 7 4-benzyl-3-hydroxy-5-[(5-nitrothien-2-yl)mercapto]1,2,4-triazole (Compound 9) The title compound was prepared in a manner similar to that described in Example 5 starting with benzyl isothiocyanate. The intermediate 4-benzyl-3-thiosemicarbazide (1.81 g) was treated with ethyl chloroformate (1.09 g) as in Example 5. The reaction product 4-benzyl-3-hydroxy-5-mercapto-1,2,4-triazole (1.04 g) was reacted with 1.05 g of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> as in Example 5. Crystallization from ethanol and water gave 0.3 g of 4-benzyl-3-hydroxy-5-[(5-nitrothien-2-yl)mercapto]1,2,4-triazole, a yellow solid, MP 221°-224° C.
		Example 7 4-benzyl-3-hydroxy-5-[(5-nitrothien-2-yl)mercapto]1,2,4-triazole (Compound 7) The title compound was prepared in a manner similar to that described in Example 5 starting with benzyl isothiocyanate. The intermediate 4-benzyl-3-thiosemicarbazide (1.81 g) was treated with ethyl chloroformate (1.09 g) as in Example 5. The reaction product 4-benzyl-3-hydroxy-5-mercapto-1,2,4-triazole (1.04 g) was reacted with 1.05 g of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> as in Example 5. Crystallization from ethanol and water gave 0.3 g of 4-benzyl-3-hydroxy-5-[(5-nitrothien-2-yl)mercapto]1,2,4-triazole, a yellow solid, MP 221-224° C.

Reference： [1]Patent: US5883110,1999,A
[2]Patent: US6080772,2000,A

70
3-hydroxy-5-mercapto-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole [ No CAS ]
[ 1743-86-8 ]
[ 541-41-3 ]
[ 38901-29-0 ]
[ 3034-48-8 ]
[ 186371-11-9 ]

Yield	Reaction Conditions	Operation in experiment
		Example 8 3-hydroxy-5-[(5-nitrothiazol-2-yl)mercapto]-4-2-(trifluoromethyl)[phenyl]-1,2,4-triazole (Compound 6) The title compound was prepared in a manner similar to that described in Example 5 starting with 2-(trifluoromethyl) phenyl isothiocyanate. The intermediate 4-[2-(trifluoromethyl)phenyl]-3-thiosemicarbazide (2.04 g) was treated with ethyl chloroformate (1.09 g) as in example 5. The reaction product 3-hydroxy-5-mercapto-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (0.78 g) was reacted with 0.63 g of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> as in Example 5. Crystallization from ethanol and water gave 0.3 g of 3-hydroxy-5-[(5-nitrothiazol-2-yl)mercapto]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole, a yellow solid, MP 183°-185° C.
		Example 8 3-hydroxy-5-[(5-nitrothiazol-2-yl)mercapto]-4-[2-(trifluoromethyl) phenyl]-1,2,4-triazole (Compound 8) The title compound was prepared in a manner similar to that described in Example 5 starting with 2-(trifluoromethyl) phenyl isothiocyanate. The intermediate 4-[2-(trifluoromethyl)phenyl]-3-thiosemicarbazide (2.04 g) was treated with ethyl chloroformate (1.09 g) as in example 5. The reaction product 3-hydroxy-5-mercapto-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (0.78 g) was reacted with 0.63 g of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> as in Example 5. Crystallization from ethanol and water gave 0.3 g of 3-hydroxy-5-[(5-nitrothiazol-2-yl)mercapto]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole, a yellow solid, MP 183-185° C.
		Example 8 3-hydroxy-5-[(5-nitrothiazol-2-yl)mercapto]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (Compound 6) The title compound was prepared in a manner similar to that described in Example 5 starting with 2-(trifluoromethyl) phenyl isothiocyanate. The intermediate 4-[2-(trifluoromethyl)phenyl]-3-thiosemicarbazide (2.04 g) was treated with ethyl chloroformate (1.09 g) as in example 5. The reaction product 3-hydroxy-5-mercapto-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (0.78 g) was reacted with 0.63 g of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> as in Example 5. Crystallization from ethanol and water gave 0.3 g of 3-hydroxy-5-[(5-nitrothiazol-2-yl)mercapto]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole, a yellow solid, MP 183°-185° C.

Reference： [1]Patent: US5883110,1999,A
[2]Patent: US6080772,2000,A
[3]Patent: US5798374,1998,A

71
[ 541-41-3 ]
[ 3034-48-8 ]
[ 5351-69-9 ]
[ 27106-12-3 ]
[ 186371-10-8 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In pyridine; ethanol;	Example 5 3-hydroxy-5-[(5-nitrothiazol-2-yl)mercapto]-4-phenyl-1,2,4-triazole (Compound 5) The title compound was prepared by the general method described by Potts, K.T.(1961) Chem. Rev. 61:87. 4-Phenyl-3-thiosemicarbazide (4.18 g) (Aldrich) was dissolved in 50 mL of pyridine and treated with 2.71 g of ethyl chloroformate at 0° C. The reaction was stirred for 2 hours and then refluxed for 18 hours. Evaporation of the solvent and trituration with water gave 2.5 g of 3-hydroxy-5-mercapto-4-phenyl-1,2,4-triazole. 3-Hydroxy-5-mercapto-4-phenyl-1,2,4-triazole (1.93 g) was stirred in 10 mL of ethanol with 1.1 equivalent of potassium carbonate in 10 mL ethanol for one hour and then reacted with 2.09 g of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> as in Example 1. Crystallization from ethanol and water gave 0.6 g of 3-hydroxy-5-[(5-nitrothiazol-2-yl)mercapto]-4-phenyl-1,2,4-triazole, a dark yellow solid, M.P. 188-190° C.
	With potassium carbonate; In pyridine; ethanol;	Example 5 3-hydroxy-5-[(5-nitrothiazol-2-yl)mercapto]-4-phenyl-1,2,4-triazole (Compound 5) The title compound was prepared by the general method described by Potts, K. T.(1961) Chem. Rev. 61:87. 4-Phenyl-3-thiosemicarbazide (4.18 g) (Aldrich) was dissolved in 50 mL of pyridine and treated with 2.71 g of ethyl chloroformate at 0° C. The reaction was stirred for 2 hours and then refluxed for 18 hours. Evaporation of the solvent and trituration with water gave 2.5 g of 3-hydroxy-5-mercapto-4-phenyl-1,2,4-triazole. 3-Hydroxy-5-mercapto-4-phenyl-1,2,4-triazole (1.93 g) was stirred in 10 mL of ethanol with 1.1 equivalent of potassium carbonate in 10 mL ethanol for one hour and then reacted with 2.09 g of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> as in Example 1. Crystallization from ethanol and water gave 0.6 g of 3-hydroxy-5-[(5-nitrothiazol-2-yl)mercapto]-4-phenyl-1,2,4-triazole, a dark yellow solid, M.P. 188°-190° C.

Reference： [1]Patent: US6080772,2000,A
[2]Patent: US5798374,1998,A

72
4-Allyl-3-hydroxy-5-mercapto-1,2,4-triazole [ No CAS ]
[ 3034-48-8 ]
[ 57-06-7 ]
[ 221295-43-8 ]

Yield	Reaction Conditions	Operation in experiment
		Example 11 4-Allyl-3-hydroxy-5-[(5-nitrothien-2-yl)mercapto]1,2,4-triazole (Compound 14) The title compound was prepared in a similar manner described in Example 5 starting with allyl isothiocyanate. 4-Allyl-3-hydroxy-5-mercapto-1,2,4-triazole was reacted with <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> as in Example 5. Crystallization from ethanol and water gave 4-allyl-3-hydroxy-5-[(5-nitrothien-2-yl)mercapto]-1,2,4-triazole as a yellow solid.
		Example 11 4-Allyl-3-hydroxy-5-[(5-nitrothien-2-yl)mercapto]1,2,4-triazole (Compound 11) The title compound was prepared in a similar manner described in Example 5 starting with allyl isothiocyanate. 4-Allyl-3-hydroxy-5-mercapto-1,2,4-triazole was reacted with <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> as in Example 5. Crystallization from ethanol and water gave 4-allyl-3-hydroxy-5-[(5-nitrothien-2-yl)mercapto]-1,2,4-triazole as a yellow solid.

Reference： [1]Patent: US5883110,1999,A
[2]Patent: US6080772,2000,A

73
3-phenyl-1,2,4-triazole-5-thione [ No CAS ]
[ 3034-48-8 ]
3-[(5-nitrothiazol-2-yl)mercapto]-5-phenyl-1,2,4-triazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium methylate; In methanol;	3-Phenyl-1,2,4-triazole-5-thione (1.77 g) was then dissolved in 50 mL of methanol and treated with 0.57 g of 95percent sodium methoxide, and then with <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> (2.09 g). The mixture was stirred at room temperature for 2 hours and the precipitated sodium bromide was removed by filtration. The methanol was evaporated and the product crystallized from ethanol and water to give 1.5 g of 3-[(5-nitrothiazol-2-yl)mercapto]-5-phenyl-1,2,4-triazole, an orange solid.
	With sodium methylate; In methanol;	3-Phenyl-1,2,4-triazole-5-thione (1.77 g) was then dissolved in 50 mL of methanol and treated with 0.57 g of 95percent sodium methoxide, and then with <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> (2.09 g). The mixture was stirred at room temperature for 2 hours and the precipitated sodium bromide was removed by filtration. The methanol was evaporated and the product crystallized from ethanol and water to give 1.5 g of 3-[(5-nitrothiazol-2-yl)mercapto]-5-phenyl-1,2,4-triazole, a white solid, MP 155-157° C.
	With sodium methylate; In methanol;	3-Phenyl-1,2,4-triazole-5-thione (1.77 g) was then dissolved in 50 mL of methanol and treated with 0.57 g of 95percent sodium methoxide, and then with <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> (2.09 g). The mixture was stirred at room temperature for 2 hours and the precipitated sodium bromide was removed by filtration. The methanol was evaporated and the product crystallized from ethanol and water to give 1.5 g of 3-[(5-nitrothiazol-2-yl)mercapto]-5-phenyl-1,2,4-triazole as colorless crystals, MP 155-157° C.

With sodium methylate; In methanol;

3-Phenyl-1,2,4-triazole-5-thione (1.77 g) was then dissolved in 50 mL of methanol and treated with 0.57 g of 95percent sodium methoxide, and then with <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> (2.09 g). The mixture was stirred at room temperature for 2 hours and the precipitated sodium bromide was removed by filtration. The methanol was evaporated and the product crystallized from ethanol and water to give 1.5 g of 3-[(5-nitrothiazol-2-yl)mercapto]-5-phenyl-1,2,4-triazole, a white solid, MP 155°-157° C.

Reference： [1]Patent: US5883110,1999,A
[2]Patent: US6080772,2000,A
[3]Patent: US6080772,2000,A
[4]Patent: US5798374,1998,A

74
[ 98554-00-8 ]
[ 3034-48-8 ]
3-(4-chlorophenyl)-5-[(5-nitrothiazol-2-yl)amino]-1,2,4-triazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; methanol; dichloromethane;	Example 10 3-(4-chlorophenyl)-5-[(5-nitrothiazol-2-yl)amino]-1,2,4-triazole (Compound 10) The title compound was prepared in a similar manner described in Example 1 by heating 3-amino-5-(4-chlorophenyl)-1,2,4-triazole with <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> in refluxing tetrahydrofuran followed by silica gel column chromatograph by a solvent mixture of dichloromethane and methanol to yield 3-(4-chlorophenyl)-5-[(5-nitrothiazol-2-yl)amino]-1,2,4-triazole.
	In tetrahydrofuran; methanol; dichloromethane;	Example 10 3-(4-chlorophenyl)-5-[(5-nitrothiazol-2-yl)amino]-1,2,4-triazole (Compound 13) The title compound was prepared in a similar manner described in Example 1 by heating 3-amino-5-(4-chlorophenyl)-1,2,4-triazole with <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> in refluxing tetrahydrofuran followed by silica gel column chromatograph by a solvent mixture of dichloromethane and methanol to yield 3-(4-chlorophenyl)-5-[(5-nitrothiazol-2-yl)amino]-1,2,4-triazole.

Reference： [1]Patent: US6080772,2000,A
[2]Patent: US5798374,1998,A

75
sodium salt of 3-(4-chlorophenyl)1,2,4-triazole-5-thione [ No CAS ]
[ 3034-48-8 ]
3-(4-chlorophenyl)-5-[(5-nitrothiazol-2-yl)mercapto]-1,2,4-triazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example 4 3-(4-chlorophenyl)-5-[(5-nitrothiazol-2-yl)mercapto]-1,2,4-triazole (Compound 8) The title compound was prepared in the manner described in Example 1. Substituting 4-chlorobenzoyl chloride for the benzoyl chloride in Example 1 gave 4-chlorobenzoyl thiosemicarbazide and then 3-(4-chlorophenyl)-1,2,4-triazole-5-thione. Reaction of 2.34 g of the sodium salt of 3-(4-chlorophenyl)1,2,4-triazole-5-thione with 2.09 g of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> as in Example 1 yielded 1.5 g of 3-(4-chlorophenyl)-5-[(5-nitrothiazol-2-yl)mercapto]-1,2,4-triazole, a light brown solid, MP 181°-184° C.

Reference： [1]Patent: US5798374,1998,A

76
[ 121-66-4 ]
[ 71-41-0 ]
[ 3034-48-8 ]

Yield	Reaction Conditions	Operation in experiment
60%	In water; hydrogen bromide; sodium nitrite;	2-Bromo-5-nitrothiazole To 72.5 g of 2-amino-5-nitrothiazole in 300 mL of 48percent hydrobromic acid and 200 mL of water stirred and cooled to about -10° C. was slowly added, in portions, 51.8 g of sodium nitrite dissolved in 80 mL of water from one addition funnel and 250 mL of n-amyl alcohol from a second addition funnel. The addition of both solutions required about 3 hours. The cooling bath was removed and the mixture allowed to warm to about 15° C. overnight and then stirred at room temperature for 2 hours. The solid was collected by vacuum filtration and steam distilled to give 67 g of crude product. The crude product was recrystallized from hot ethanol to give 61 g (60percent yield) of the 2-bromo-5-nitrothiazole as a yellow solid.
60%	In water; hydrogen bromide; sodium nitrite;	2-Bromo-5-nitrothiazole To 72.5 g of 2-amino-5-nitrothiazole in 300 mL of 48percent hydrobromic acid and 200 mL of water stirred and cooled to about -10° C. was slowly added, in portions, 51.8 g of sodium nitrite dissolved in 80 mL of water from one addition funnel and 250 mL of n-amyl alcohol from a second addition funnel. The addition of both solutions required about 3 hours. The cooling bath was removed and the mixture allowed to warm to about 15° C. overnight and then stirred at room temperature for 2 hours. The solid was collected by vacuum filtration and steam distilled to give 67 g of crude product. The crude product was recrystallized from hot ethanol to give 61 g (60percent yield) of the 2-bromo-5-nitrothiazole as a yellow solid.
60%	In water; hydrogen bromide; sodium nitrite;	2-Bromo-5-nitrothiazole To 72.5 g of 2-amino-5-nitrothiazole in 300 mL of 48percent hydrobromic acid and 200 mL of water stirred and cooled to about -10° C. was slowly added, in portions, 51.8 g of sodium nitrite dissolved in 80 mL of water from one addition funnel and 250 mL of n-amyl alcohol from a second addition funnel. The addition of both solutions required about 3 hours. The cooling bath was removed and the mixture allowed to warm to about 15° C. overnight and then stirred at room temperature for 2 hours. The solid was collected by vacuum filtration and steam distilled to give 67 g of crude product. The crude product was recrystallized from hot ethanol to give 61 g (60percent yield) of the 2-bromo-5-nitrothiazole as a yellow solid.

Reference： [1]Patent: US6080772,2000,A
[2]Patent: US6080772,2000,A
[3]Patent: US6080772,2000,A

77
[ 26245-60-3 ]
[ 3034-48-8 ]
[ 172933-10-7 ]

Yield	Reaction Conditions	Operation in experiment
	With thiourea;	(iii) 2-(4,4-difluorobut-3-enylthio)-5-nitrothiazole (Compound VII.47). M+ =252; 1 H NMR: delta 2.52(2H,m); 3.35(2H,m); 4.27(1H,m); 8.35(1H,s); (oil) from 2-mercapto-5-nitrothiazole (obtained from <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> and thiourea).

Reference： [1]Patent: US5705516,1998,A

78
4-benzyl-3-hydroxy-5-mercapto-1,2,4-triazole [ No CAS ]
[ 13431-41-9 ]
[ 541-41-3 ]
[ 622-78-6 ]
[ 3034-48-8 ]
[ 186371-14-2 ]

Yield	Reaction Conditions	Operation in experiment
		Example 7 4-benzyl-3-hydroxy-5-[(5-nitrothiazol-2-yl)mercapto]1,2,4-triazole (Compound 9) The title compound was prepared in a manner similar to that described in Example 5 starting with benzyl isothiocyanate. The intermediate 4-benzyl-3-thiosemicarbazide (1.81 g) was treated with ethyl chloroformate (1.09 g) as in Example 5. The reaction product 4-benzyl-3-hydroxy-5-mercapto-1,2,4-triazole (1.04 g) was reacted with 1.05 g of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> as in Example 5. Crystallization from ethanol and water gave 0.3 g of 4-benzyl-3-hydroxy-5-[(5-nitrothiazol-2-yl)mercapto]1,2,4-triazole, a yellow solid, MP 221°-224° C.

Reference： [1]Patent: US5798374,1998,A

79
4-Allyl-3-hydroxy-5-mercapto-1,2,4-triazole [ No CAS ]
[ 3034-48-8 ]
[ 57-06-7 ]
[ 189941-29-5 ]

Yield	Reaction Conditions	Operation in experiment
		Example 11 4-Allyl-3-hydroxy-5-[(5-nitrothiazol-2-yl)mercapto]1,2,4-triazole (Compound 14) The title compound was prepared in a similar manner described in Example 6 starting with allyl isothiocyanate. 4-Allyl-3-hydroxy-5-mercapto-1,2,4-triazole was reacted with <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> as in Example 6. Crystallization from ethanol and water gave 4-allyl-3-hydroxy-5-[(5-nitrothiazol-2-yl)mercapto]-1,2,4-triazole as a yellow solid.

Reference： [1]Patent: US5798374,1998,A

80
5-chloro-4-(1H-indol-3-yl)-N-(piperidin-4-yl)pyrimidin-2-amine [ No CAS ]
[ 3034-48-8 ]
5-chloro-4-(1H-indol-3-yl)-N-[1-(5-nitro-1,3-thiazol-2-yl)piperidin-4-yl]pyrimidin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
88%	With potassium carbonate; In water; N,N-dimethyl-formamide; at 20℃;	To a solution of the bis HCl salt of Example 32 (100 mg) in dry DMF (5 ml) under nitrogen was added <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> (52 mg) and K2CO3 (138 mg). The reaction was stirred at r.t. overnight. Water (30 ml) was added to the reaction mixture and the resulting precipitate was collected by filtration. This was washed with water and dried in vacuo to afford the title compound as a yellow solid (lOOmg, 88percent). LCMS 456/458 [M+H]+, RT 3.85 min. 1H NMR 400 MHz (d6-DMSO) 8.558 (1H, d), 8.42 (1H, m), 8.35 (1H, s), 8.28 (1H, s), 7.50 (1H, d), 7.10-7.25 (3H, m), 4.10-4.25 (2H, m), 3.50 (2H, m), 2.18 (2H, m), 1.75 (2H, qd), 1.30 (1H, s).

Reference： [1]Patent: WO2006/38001,2006,A1 .Location in patent: Page/Page column 115

81
[ 150-75-4 ]
[ 3034-48-8 ]
4-[N-methyl-N-(5-nitro-2-thiazolyl)amino]phenol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water;	(a) 4-[N-methyl-N-(5-nitro-2-thiazolyl)amino]phenol A mixture of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> (4.18 g), 4-(N-methylamino)phenol and water (50 ml) was heated under reflux for a period of 18 hours. The cooled solution was neutralised with aqueous potassium hydrogen carbonate and extracted with diethyl ether. The organic extract was dried over anhydrous magnesium sulfate and the solvent removed by distillation under reduced pressure to give 4-[N-methyl-N-(5-nitro-2-thiazolyl)amino]phenol (2.51 g) as an oil. The pmr spectrum of the compound was consistent with the assigned structure (CDCl3; chemical shift delta ppm): 3.55, s, 3H; 5.85, br.s, 1H; 7.15, m, 4H; 8.20, s, 1H.

Reference： [1]Patent: US4314065,1982,A

82
[ 96136-85-5 ]
[ 3034-48-8 ]
4-Methoxymethyl-5-(5-nitro-2-thiazolyloxy)-βcarboline-3-carboxylic Acid Isopropyl Ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 29 4-Methoxymethyl-5-(5-nitro-2-thiazolyloxy)-betacarboline-3-carboxylic Acid Isopropyl Ester Produced analogously to Example 8 from 5-hydroxy-4-methoxymethyl-beta-carboline-3-carboxylic acid ethyl ester and 2-bromo-5nitrothiazole and subsequent ester interchange analogously to Example 15. mp 190°-192° C. (isopropanol)

Reference： [1]Patent: US4877792,1989,A

83
[ 14508-49-7 ]
[ 3034-48-8 ]
[ 72567-27-2 ]
yellowish-gold [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With sodium sulfide nonahydrate; In N,N-dimethyl-formamide;	EXAMPLE 1 Preparation of ((5-nitro-2-thiazolyl)thio)Pyrazine (Compound 1) To a solution of 60.0 g (0.25 mol) of sodium sulfide nonahydrate in 500 ml of dimethyl formamide was gradually added 29 g (0.25 mol) of chloropyrazine in 100 ml of dimethyl formamide. The solution was stirred overnight at approximately 40° C. following which 52.5 g (0.25 mol) of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> was added as a solid. This reaction mixture was stirred at room temperature for 4 hours. After this period it was poured into water. The resulting precipitate was collected by suction filtration, washed with water and dried. The crude product was crystallized from methanol to yield 38 g (72percent yield) of yellowish-gold crystals, m.p. 129°-130° C. A sample was subjected to elemental analysis. The results obtained were as follows: Analysis. for C7 H4 N4 O2 S2: Calcd.: C, 35.00; H, 1.67; N, 23.33. Found: C, 34.80; H, 1.71; N, 23.27.

Reference： [1]Patent: US4174394,1979,A

84
[ 3034-48-8 ]
[ 89929-33-9 ]
cis-2-[4-{4-[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-ylmethoxy]phenyl}-1-piperazinyl]-5-nitrothiazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
2.4 parts (63%)	With potassium carbonate; In N,N-dimethyl-formamide;	EXAMPLE XVII A mixture of 1.3 parts of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong>, 3 parts of cis-1-{4-[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-ylmethoxy]phenyl}piperazine, 2 parts of potassium carbonate and 90 parts of N,N-dimethylformamide is stirred for 3 hours at 60° C. The reaction mixture is diluted with water and the product is extracted with trichloromethane. The extract is dried, filtered and evaporated. The residue is crystallized from 1-butanol. The product is filtered off and dried, yielding 2.4 parts (63percent) of cis-2-[4-{4-[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-ylmethoxy]phenyl}-1-piperazinyl]-5-nitrothiazole; mp. 219.2° C.

Reference： [1]Patent: US4287195,1981,A

85
[ 417721-56-3 ]
[ 3034-48-8 ]
[ 417721-57-4 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; In N-methyl-acetamide; water;	Production Example 161-2 4-(5-Nitrothiazol-2-ylsulfanyl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine After adding 1.06 g of <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> and 15 ml of dimethylformamide to 6-phenyl-7H-pyrrolo[2,3-d]pyrimidine-4-thiol, the mixture was stirred at room temperature for 3 hours, and then 0.45 ml of pyridine was added and the mixture was stirred overnight. Water was added, and the precipitated crystals were filtered out, blow-dried and dried under reduced pressure to obtain 1.20 g of the title compound. 1H-NMR Spectrum: (DMSO-d6) 7.26(1H, J=2.4 Hz), 7.36-7.54(3H, m), 8.01 (2H, d, J=7.8 Hz), 8.90(1H, s,), 8.94(1H, s,), 13.11(1H,brs),

Reference： [1]Patent: US2004/53908,2004,A1

86
[ 417722-22-6 ]
[ 3034-48-8 ]
[ 417722-26-0 ]

Yield	Reaction Conditions	Operation in experiment
	In N-methyl-acetamide; ethyl acetate;	Production Example 235-1 6,7-Dimethoxy-4-(5-nitrothiazol-2-ylsulfanyl)quinoline After suspending 6,7-dimethoxy-1H-quinoline-4-thione (2.21 g, 10.0 mmol) in dimethylformamide (30 ml), <strong>[3034-48-8]<strong>[3034-48-8]2-bromo-5-nitrothiazol</strong>e</strong> (2.30 g, 11.0 mmol) was added at 0° C., and then the mixture was stirred at room temperature for 1 hour. The reaction solution was distributed between ethyl acetate and 1N aqueous sodium hydroxide, the organic layer was washed with water and saturated brine and dried over anhydrous magnesium sulfate, the drying agent was filtered off and the filtrate was distilled off under reduced pressure. The obtained crude product was subjected to silica gel column chromatography (eluent-ethyl acetate:hexane=3:1), and the fraction containing the target substance was concentrated, suspended in ethyl acetate and diluted with hexane, after which the crystals were filtered out, washed with hexane and then blow-dried to obtain the title compound (1.70 g, 4.87 mmol, 49percent) as light yellow crystals. 1H-NMR Spectrum (CDCl3) delta (ppm): 4.00 (3H, s), 4.08 (3H, s), 7.50 (1H, s), 7.54 (1H, s), 7.70 (1H, d, J=4.8 Hz), 8.37 (1H, s), 8.83 (1H, d, J=4.8 Hz).

Reference： [1]Patent: US2004/53908,2004,A1

87
[ 417722-30-6 ]
[ 3034-48-8 ]
[ 417722-35-1 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N-methyl-acetamide; water;	Production Example 248-1 2-[7-(Benzyloxy)-6-methoxy-4-quinolyl]sulfanyl}-5-nitro-1,3-thiazole 7-(Benzyloxy)-6-methoxy-1,4-dihydro-4-quinolinethione (14.8 g), <strong>[3034-48-8]2-bromo-5-nitro-1,3-thiazole</strong> (10.4 g), potassium carbonate (10.3 g) and dimethylformamide (150 ml) were stirred together at room temperature for 50 minutes. After adding 800 ml of water to the reaction solution, the precipitated solid was filtered out and washed with ethyl acetate to obtain 13.4 g of a light ochre powder. 1H-NMR (DMSO-d6) delta (ppm): 3.87 (3H, s), 5.32 (2H, s), 7.32-7.53 (6H, m), 7.64 (1H, s), 7.86 (1H, d, J=4.8 Hz), 8.70 (1H, s), 8.80 (1H, d, J=4.8 Hz).

Reference： [1]Patent: US2004/53908,2004,A1

88
[ 862074-74-6 ]
[ 3034-48-8 ]
[ 926895-75-2 ]

Reference： [1]Inorganic Chemistry,2006,vol. 45,p. 9703 - 9712

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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.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
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.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
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
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
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.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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. 3034-48-8 ] {[proInfo.proName]}

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[ 3034-48-8 ] Synthesis Path-Upstream 1~3

[ 3034-48-8 ] Synthesis Path-Downstream 1~88

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Bromides

Nitroes

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Thiazoles

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[ 3034-48-8 ]

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[ 3034-48-8 ]