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Chemistry
Heterocyclic Building Blocks
Pyrazoles
4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
Chemistry
Heterocyclic Building Blocks
Pyrazoles
Organic Pigment

[ CAS No. 89-36-1 ]

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 89-36-1
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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 :N/A
M.W :254.26 g/mol Pubchem ID :66638
Synonyms :

Calculated chemistry of 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 Ų

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   1~31

  • 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-{<i>N</i>'-[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-{<i>N</i>'-[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-{<i>N</i>'-[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-{<i>N</i>'-[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 ]
YieldReaction ConditionsOperation 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 ]
YieldReaction ConditionsOperation 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 ]
YieldReaction ConditionsOperation 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-((<i>Z</i>)-4-nitro-phenylhydrazono)-5-oxo-4,5-dihydro-pyrazol-1-yl]-benzenesulfonic acid ; sodium-salt [ No CAS ]
YieldReaction ConditionsOperation 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

Tags: 89-36-1 synthesis path| 89-36-1 SDS| 89-36-1 COA| 89-36-1 purity| 89-36-1 application| 89-36-1 NMR| 89-36-1 COA| 89-36-1 structure

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