[ CAS No. 89-36-1 ]

Name: 89-36-1|4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid|97%
Brand: Ambeed
SKU: A386504
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Quality Control of [ 89-36-1 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 89-36-1 ]

CAS No. :	89-36-1	MDL No. :	MFCD00020756
Formula :	C₁₀H₁₀N₂O₄S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWJQQASJVVAXKL-UHFFFAOYSA-N
M.W :	254.26 g/mol	Pubchem ID :	66638
Synonyms :

Calculated chemistry of [ 89-36-1 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.15
TPSA :	95.42 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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	7.03 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	6.75 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.5 mg/ml ; 0.00592 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

Safety of [ 89-36-1 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 89-36-1 ]

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

Downstream synthetic route of [ 89-36-1 ]

[ 89-36-1 ] Synthesis Path-Downstream 1~58

1
[ 2452-74-6 ]
[ 89-36-1 ]
[ 2785-03-7 ]

Reference： [1]Bulletin de la Societe Chimique de France,1964,p. 2888 - 2897

2
[ 100-10-7 ]
[ 89-36-1 ]
[ 63044-60-0 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1982,vol. 324,p. 955 - 963

3
[ 673-41-6 ]
[ 89-36-1 ]
[ 84875-70-7 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1982,vol. 324,p. 955 - 963

4
[ 459-64-3 ]
[ 89-36-1 ]
[ 84875-68-3 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1982,vol. 324,p. 955 - 963

5
[ 369-57-3 ]
[ 89-36-1 ]
[ 84875-67-2 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1982,vol. 324,p. 955 - 963

6
[ 459-44-9 ]
[ 89-36-1 ]
[ 84875-69-4 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1982,vol. 324,p. 955 - 963

7
[ 347-46-6 ]
[ 89-36-1 ]
[ 84875-72-9 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1982,vol. 324,p. 955 - 963

8
[ 348-06-1 ]
[ 89-36-1 ]
[ 84875-71-8 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1982,vol. 324,p. 955 - 963

9
[ 85074-70-0 ]
[ 89-36-1 ]
sodium 4-(4-<(4-dihexadecylaminophenyl)imino>-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-)benzenesulfonate [ No CAS ]

Reference： [1]Liebigs Annalen der Chemie,1983,p. 802 - 815

10
[ 89-36-1 ]
2-(2-Anilinovinyl)-3-octodecylbenzo<d><1,3>thiazolium-(4-chlorbenzolsulfonat) [ No CAS ]
Kalium-4-<4-<2-(2,3-dihydro-3-octadecylbenzo<d><1,3>thiazol-2-yliden)ethyliden>-3-methyl-5-oxo-2-pyrazolin-1-yl>benzolsulfonat [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1985,vol. 68,p. 1782 - 1797

13
2-cyano-4-nitrobenzenediazonium hydrogen sulphate [ No CAS ]
[ 89-36-1 ]
3-methyl-1-(p-sulfophenyl)pyrazole-4,5-dione 4-(2-cyano-4-nitrophenyl)hydrazone [ No CAS ]

Reference： [1]Chemistry of Heterocyclic Compounds,2000,vol. 36,p. 491 - 492

14
[ 67916-07-8 ]
[ 89-36-1 ]
3-methyl-1-(p-sulfophenyl)pyrazole-4,5-dione 4-(2-cyanophenyl)hydrazone [ No CAS ]

Reference： [1]Chemistry of Heterocyclic Compounds,2000,vol. 36,p. 491 - 492

15
[ 89-36-1 ]
4-bromo-2-cyano-benzenediazonium; hydrogen sulfate [ No CAS ]
3-methyl-1-(p-sulfophenyl)pyrazole-4,5-dione 4-(4-bromo-2-cyanophenyl)hydrazone [ No CAS ]

Reference： [1]Chemistry of Heterocyclic Compounds,2000,vol. 36,p. 491 - 492

16
[ 89-36-1 ]
[ 4857-47-0 ]
3-hydroxy-4-{N'-[3-methyl-5-oxo-1-(4-sulfo-phenyl)-1,5-dihydro-pyrazol-4-ylidene]-hydrazino}-naphthalene-1-sulfonic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 3730 - 3745

17
[ 94205-62-6 ]
[ 89-36-1 ]
2-(4-{N'-[3-methyl-5-oxo-1-(4-sulfo-phenyl)-1,5-dihydro-pyrazol-4-ylidene]-hydrazino}-phenyl)-quinoline-4-carboxylic acid [ No CAS ]

Reference： [1]Doklady Chemistry,2002,vol. 383,p. 72 - 74

18
[ 89-36-1 ]
[ 475474-43-2 ]
6-bromo-2-(4-{N'-[3-methyl-5-oxo-1-(4-sulfo-phenyl)-1,5-dihydro-pyrazol-4-ylidene]-hydrazino}-phenyl)-quinoline-4-carboxylic acid [ No CAS ]

Reference： [1]Doklady Chemistry,2002,vol. 383,p. 72 - 74

19
[ 89-36-1 ]
[ 475474-44-3 ]
2-(4-{N'-[3-methyl-5-oxo-1-(4-sulfo-phenyl)-1,5-dihydro-pyrazol-4-ylidene]-hydrazino}-phenyl)-6-nitro-quinoline-4-carboxylic acid [ No CAS ]

Reference： [1]Doklady Chemistry,2002,vol. 383,p. 72 - 74

20
[ 2365-44-8 ]
[ 89-36-1 ]
3-methyl-1-(p-sulfophenyl)pyrazole-4,5-dione 4-(2-cyanophenyl)hydrazone [ No CAS ]

Reference： [1]Chemistry of Heterocyclic Compounds,2005,vol. 41,p. 181 - 186

21
[ 2438-71-3 ]
[ 89-36-1 ]
3-methyl-1-(p-sulfophenyl)pyrazole-4,5-dione 4-(4-bromo-2-cyanophenyl)hydrazone [ No CAS ]

Reference： [1]Chemistry of Heterocyclic Compounds,2005,vol. 41,p. 181 - 186

22
[ 89-36-1 ]
3-diazo-5-nitro-1,3-dihydro-2H-indol-2-one [ No CAS ]
3-methyl-1-(p-sulfophenyl)pyrazole-4,5-dione 4-(2-cyano-4-nitrophenyl)hydrazone [ No CAS ]

Reference： [1]Chemistry of Heterocyclic Compounds,2005,vol. 41,p. 181 - 186

23
[ 947-95-5 ]
[ 50-01-1 ]
[ 89-36-1 ]
[ 1057507-69-3 ]

Reference： [1]Archiv der Pharmazie,2008,vol. 341,p. 435 - 439

24
[ 1242840-80-7 ]
[ 89-36-1 ]
[ 442651-05-0 ]

Reference： [1]Chemistry and Biology,2010,vol. 17,p. 471 - 482

25
[ 141-97-9 ]
[ 98-71-5 ]
[ 89-36-1 ]

Reference： [1]Chemistry and Biology,2010,vol. 17,p. 471 - 482

26
[ 88-51-7 ]
[ 89-36-1 ]
C₁₇H₁₃ClN₄O₇S₂^(2-)*Ca⁽²⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		SYNTHESIS EXAMPLE 122.1 g (0.1 mol) of 2-amino-4-chloro-5-methylbenzene-1-sulfonic acid are introduced into 200 ml of water and dissolved with 9.1 ml of aqueous sodium hydroxide solution (33%) by heating, clarified and admixed with 25.0 ml of hydrochloric acid (31%). The suspension obtained is cooled to 15 C. and diazotized by addition of 13.3 ml of a 40% sodium nitrite solution.To 400 ml of water and 11.1 ml of aqueous sodium hydroxide solution (33%) are added 25.4 g (0.1 mol) of 1-(4'-sulfophenyl)-3-methyl-5-pyrazolone and dissolved therein.The suspension of the diazonium salt is gradually added to the warm solution of the coupling component at 40 C. while the pH is maintained in the range from 6.0 to 6.5 by addition of aqueous sodium hydroxide solution. After coupling has ended, the yellow suspension is heated to 80 C. and 33.3 g of calcium chloride are added. The suspension is subsequently stirred at 80 C. for 2 hours, filtered, and the filter residue is washed, dried at 120 C. and ground to obtain 41.6 g of a yellow powder.

Reference： [1]Patent: US8002888,2011,B2 .Location in patent: Page/Page column 3

27
[ 88-51-7 ]
[ 89-36-1 ]
C₁₇H₁₃ClN₄O₇S₂^(2-)*Sr⁽²⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		SYNTHESIS EXAMPLE 222.1 g (0.1 mol) of 2-amino-4-chloro-5-methylbenzene-1-sulfonic acid are introduced into 200 ml of water and dissolved with 9.1 ml of aqueous sodium hydroxide solution (33%) by heating, clarified and admixed with 25.0 ml of hydrochloric acid (31%). The suspension obtained is cooled to 15 C. and diazotized by addition of 13.3 ml of a 40% sodium nitrite solution.To 400 ml of water and 11.1 ml of aqueous sodium hydroxide solution (33%) are added 25.4 g (0.1 mol) of 1-(4'-sulfophenyl)-3-methyl-5-pyrazolone and dissolved therein.The suspension of the diazonium salt is gradually added to the warm solution of the coupling component at 40 C. while the pH is maintained in the range from 6.0 to 6.5 by addition of aqueous sodium hydroxide solution. After coupling has ended, the yellow suspension is heated to 80 C. and 53.3 g of strontium chloride are added. The suspension is subsequently stirred at 80 C. for 2 hours, filtered, and the filter residue is washed, dried at 120 C. and ground to obtain 52 g of a yellow powder.

Reference： [1]Patent: US8002888,2011,B2 .Location in patent: Page/Page column 4

28
[ 100-01-6 ]
[ 89-36-1 ]
[ 741193-12-4 ]

Reference： [1]Chinese Chemical Letters,2011,vol. 22,p. 424 - 426

29
[ 1354703-76-6 ]
[ 89-36-1 ]
[ 1354703-98-2 ]

Reference： [1]Research on Chemical Intermediates,2012,vol. 38,p. 885 - 901

30
bis(2-hydroxyethyl) 2-aminoterephthalate [ No CAS ]
[ 89-36-1 ]
C₂₂H₂₂N₄O₁₀S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate; In water; at 5℃; for 2h;pH 7;	General procedure: BHET was nitrated and reduced in the general procedure (Scheme 2) [20]. A 500 mL three-necked round-bottom glass flask equipped with a magnetic stirrer, thermometer, and reflux condenser was charged with 10.00 g BHET. A mixture of 15 mL conc. sulfuric acid and 3 mL conc. nitric acid was added into the glass flask. The reaction was continued at 60 C for 1 h and at 80 C for 10 h successively. After the reaction, the mixture was refrigerated with ice water until the mixture reached room temperature. The precipitate was filtered with distilled water and ethanol 3 times successively. Then, the filtrate was dissolved in hot water to be recrystallized in the refrigerator. The formed crystal, nitro-bis(2-hydroxyethyl) terephthalate (NBHET), was dried in the oven at 60 C. A three-necked round-bottomed glass flask fitted with a stirrer, a reflux condenser, and a thermometer was charged with 26.65 g tin chloride dehydrate and 100 mL fuming hydrochloric acid. After the tin chloride dehydrate dissolved completely, 10.00 g of NBHET was added gradually into the glass flask. The reaction continued at 80 C for 3 h. After the reaction, the precipitate was filtered with distilled water and dried in an oven at 60 C for 2 h, then purified by recrystallization from ethanol and dried in an oven at 60 C for 2 h to form amino-bis(2-hydroxyethyl) terephthalate (ABHET). Five gram ABHET was added into 4.5 mL hydrochloric acid at 8 C with magnetic stirring. Then, 6.5 mL sodium nitrite aqueous solution (20% by weight ratio) was added slowly into the mixture and reacted at 5 C for 3 h to get diazonium salt (Scheme 3). The excess sodium nitrite was removed by carbamide. The resulting diazonium salt solution was used immediately in the coupling reaction with 1-(4-sulfophenyl)-3-methyl-5-pyrazo-lone (Scheme 4). 1-(4-Sulfophenyl)-3-methyl-5-pyrazolone (5 g) was added into 50 mL distilled water at 5 C, and the solution of the pH was maintained at 8.0 by sodium carbonate. Diazonium salt (6.23 g) was dissolved into the mixture, and the pH of the solution was maintained at 7.0 by sodium carbonate for 2 h. The bright yellow colored dyestuff was filtered, washed with distilled water, and dried at 60 C for2 h.

Reference： [1]Chinese Chemical Letters,2014,vol. 25,p. 1550 - 1554

31
[ 100-05-0 ]
[ 89-36-1 ]
4-[3-methyl-4-((Z)-4-nitro-phenylhydrazono)-5-oxo-4,5-dihydro-pyrazol-1-yl]-benzenesulfonic acid ; sodium-salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
15.6 g		MNODB was synthesized by the conventional diazo-coupling methods. p-Nitroaniline (6.9 g, 0.05 mol) was dissolved in a mixture of concentrated hydrochloric acid (10 mL, 37%) and water (50 ml). The solution was heated to 75 C for about 30 min and then cooled to 0-5 C. A 30% aqueous solution of sodium nitrite (3.52 g, 0.051 mol) was added to the p-nitroaniline solution and stirred for 30 min at 0-5 C. Further stirring at this temperature for 10 min resulted in a clear diazonium salt solution. The coupling reaction was carried out by adding the prepared diazonium salt solution to the coupling component (1-(4-sulfophenyl)-3-methyl-5-pyrazolone) solution (12.7 g, 0.05 mol) at 0-5 C, pH 8.5-9.0 for 3 h. The pH value of the coupling liquor was controlled by adding sodium carbonate powder. The dye was salted out by adding 2.0 g of sodium chloride. Crude yield: 19.5 g (91.8 %); FTIR (KBr, cm-1): 2927 (CH3), 1667 (C=O, pyrazolone), 1502, 1342 (NO2), 1155, 1043 (SO3Na); ESI MS (m/z, %): 402.1 (M-Na, 100). The crude dye MNODB was then purified by the N,N-dimethylformamide/ether (3:20 v/v) purification method [19]. Yield: 15.6 g (73.4%).

Reference： [1]Chinese Chemical Letters,2015,vol. 26,p. 259 - 262

32
[ 117-61-3 ]
[ 89-36-1 ]
C₃₂H₂₂N₈O₁₄S₄^(4-)*4Na⁽¹⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67%		2,2'-benzidinedisulfonic-acid 1g (2.9 mmol), 1ml of concentrated hydrochloric acid, 3ml of water and the mixture was stirred at internal temperature of 5 C and, 0.4g (5.8 mmol) of sodium nitrite was added over 5 minutes to a fraction was, stirring was continued for 30 minutes after the addition to form a diazonium salt. Separately, 4-(3-methyl-5-oxo-4 ,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid 1.4g (5.5 mmol) in a 3-neck flask placed sodium acetate 5.9g (72.59 mmol), stirring by the addition of 5ml of DMF and 5ml EA and cooled so that the internal temperature is 5 C . Here and added over a diazonium salt prepared in a 10-minute, Additional stirring was continued for 1 hour. Collect the precipitate formed by the addition of 50ml of saturated aqueous sodium chloride solution to the reaction mixture by filtration by suction to give a pigment additive D, 1.7g (yield 67%)

Reference： [1]Patent: KR2015/114832,2015,A .Location in patent: Paragraph 0124-0126

33
[ 32432-55-6 ]
[ 89-36-1 ]
C₂₉H₂₅N₈O₁₁S₃^(3-)*3Na⁽¹⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%		3,5-diamino-2 ,4,6-trimethylbenzenesulfonic acid 1g (4.3 mmol), 1ml of concentrated hydrochloric acid, 3ml of water and the mixture was stirred at internal temperature 5 C and, 0.6g (8.6 mmol) of the Sodium nitrite fraction was added over 5 minutes,After the addition the stirring was continued for 30 minutes, forming a diazonium salt Separately, 4-(3-methyl-5-oxo-4 ,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid 2.1g (8.2 mmol) in a 3-neck flask placed sodium acetate 8.9g (108.5 mmol), 7ml of stirring by the addition of EA and 7ml of DMF and cooled so that the internal temperature 5 C .Here and added over a diazonium salt prepared in a 10-minute,Addition was stirred for 1 hour.To the reaction mixture to collect the precipitate formed by the addition of 50ml of saturated aqueous sodium chloride solution by filtration by suction to give a pigment additive D, 1.9g (72% yield)

Reference： [1]Patent: KR2015/114834,2015,A .Location in patent: Paragraph 0129-0132

34
bis(2-hydroxyethyl) 2-aminoterephthalate [ No CAS ]
[ 89-36-1 ]
C₂₂H₂₃N₄O₁₀S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65.8%		The step (3) the resulting 1 parts by weight with ABHET 15% dilute hydrochloric acid 2 parts by weight of the 5 C mixed evenly under, add by 1 parts by weight of sodium nitrite and 2 parts by weight of 15% dilute hydrochloric acid mixed solution, fully stirring, reaction 3 hours to obtain salt, 5 C for storage. Excess nitrous acid can be used 20% the reaction to remove the ureas, reaction to produce nitrogen and carbon dioxide. (5) preparation of azo dye coupling reaction: In 5 C environment, the 3g of the 1 - (4-sulphonic acid-phenyl) - 3-methyl-5-pyrazolone in 50 ml water, and used for quality score 15% sodium carbonate solution to adjust the pH value to 8.0, to be solid completely dissolved, add 1g step (4) the resulting diazonium salt, re-used for quality score 15% sodium carbonate solution to adjust the solution to pH 6.8, reaction 2h. To the above-mentioned mixed solution by adding concentrated hydrochloric acid salting-out, concentrated hydrochloric acid to the adding amount of the volume of a mixed solution of 10% ; salting-out by the solid portion of the de-ionized water for washing and filtering 3 times, 60 drying 2h, decadent partner nitrogen disperse dye obtained, the purity of 94% or more, the yield 65.8%. This kind of dye suitable for pH3.5-5.0 under the acidic environment of the nylon fiber and its products dyeing, the dye-uptake different pH change with the staining solution

Reference： [1]Patent: CN104017388,2016,B .Location in patent: Paragraph 0026-0029

35
[ 89-36-1 ]
C₂₈H₂₃N₅O₆S [ No CAS ]