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[ CAS No. 138-41-0 ] {[proInfo.proName]}

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Chemical Structure| 138-41-0
Chemical Structure| 138-41-0
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Product Details of [ 138-41-0 ]

CAS No. :138-41-0 MDL No. :MFCD00007938
Formula : C7H7NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :UCAGLBKTLXCODC-UHFFFAOYSA-N
M.W : 201.20 Pubchem ID :8739
Synonyms :
Chemical Name :4-Sulfamoylbenzoic Acid

Calculated chemistry of [ 138-41-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.4
TPSA : 105.84 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) : -7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.13
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : -0.05
Log Po/w (SILICOS-IT) : -0.62
Consensus Log Po/w : 0.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 4.92 mg/ml ; 0.0244 mol/l
Class : Very soluble
Log S (Ali) : -2.29
Solubility : 1.03 mg/ml ; 0.0051 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.34
Solubility : 9.13 mg/ml ; 0.0454 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 138-41-0 ]

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 [ 138-41-0 ]

* 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 [ 138-41-0 ]
  • Downstream synthetic route of [ 138-41-0 ]

[ 138-41-0 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 138-41-0 ]
  • [ 49584-26-1 ]
Reference: [1] American Chemical Journal, 1896, vol. 18, p. 163,165
[2] Yakugaku Zasshi, 1949, vol. 69, p. 417[3] Chem.Abstr., 1950, p. 1924
[4] Patent: WO2005/34885, 2005, A1, . Location in patent: Page/Page column 36
  • 2
  • [ 138-41-0 ]
  • [ 10026-13-8 ]
  • [ 49584-26-1 ]
Reference: [1] American Chemical Journal, 1896, vol. 18, p. 163,165
  • 3
  • [ 70-55-3 ]
  • [ 138-41-0 ]
YieldReaction ConditionsOperation in experiment
94.05% at 100℃; for 10 h; Example 11: Weigh 1 mmol of p-carboxybenzenesulfonamide,3,5-dinitro-N-hydroxy-N-methylbenzamide0.05 mmol, cobalt acetate 0.01 mmol,Add 25mL reaction bottle,Add acetic acid 5mL, into the oxygen,The reaction was continued for 10 hours while maintaining the oxygen pressure at 1 atm and raising the temperature to 100 ° C,After completion of the reaction, the reaction mixture was cooled to room temperature. The filtrate was decompressed to remove acetic acid,Acetic acid can be recycled. The residue was repeatedly washed with water to remove the residual acetic acid and the cobalt acetate co-catalyst,A small amount of acetone to remove 3,5-dinitro-N-hydroxy-N-methyl benzamide and a small amount of p-hydroxymethyl benzene sulfonimide, filter cake drying, can be carboxy benzenesulfonamide,The yield of p-toluenesulfonamide was 94.05percent, the conversion of p-toluenesulfonamide was 99.33percent, the selectivity to p-carboxybenzenesulfonamide was 94.68percent. The purity of the product was 95.14percent by Agilent1200 high performance liquid chromatograph.
90% With sodium hydroxide; potassium permanganate In water at 70 - 90℃; for 2 h; Example 3
p-Aminosulfonyl-benzoic Acid
To the solution of 17.1 g (0.1 mol) of p-toluenesulfonamide prepared in Example 1, 20 g (0.5 mol) of sodium hydroxide in 300 ml of water was added in portions 20 g (0.13 mol) of potassium permanganate.
The temperature raised to 70° C. spontaneously, keep the reaction mixture in 90° C. for 2 h.
The mixture was then cooled and filtered, and the filtrate was acidified with HCl.
The resulting precipitate was filtered, and washed with water, dried in vacuo to give the title compound (18.1 g) as white powder, yield 90percent, m.p. 291-292° C.
17.2 g With hydrogenchloride; sodium bromate; sodium bromide In water at 25 - 100℃; for 13 h; This example illustrates the Carboxylazo sulfonamide preparation method of the present invention provides.At room temperature (25 ), the will-methyl-benzenesulfonamide 17.1g (100mmol), sodium bromate 16.6g (110mmol), sodium bromide 0.1g (1mmol) sequentially into 500mL four-necked flask was added 150mL of water as a solvent starting mix means open condensate, temperature was raised to 95 deg.] C, after complete dissolution of the solid (dissolution time of 30min), the reaction solution was added dropwise (dropping of 0.6mL / min) at a concentration of 37percent by weight of concentrated hydrochloric acid 7g (71mmol), to become increasingly red color of the reaction solution, incubated at 100 solids after about 1h, and then reacted with stirring 12h, the reaction solution until the color faded completely off the heating, the reaction mixture was cooled to room temperature, followed suction filtration, washed with water and dried to give 17.2g of white solid with a purity of 97percent, a yield of 83percent by weight.
Reference: [1] Patent: CN105801455, 2016, A, . Location in patent: Paragraph 0048
[2] Patent: US2004/58977, 2004, A1, . Location in patent: Page/Page column 8; 14
[3] American Chemical Journal, 1885, vol. 7, p. 147
[4] Justus Liebigs Annalen der Chemie, 1875, vol. 178, p. 284
[5] Journal of the Chemical Society, 1951, p. 1877,1880
[6] Bollettino Chimico Farmaceutico, 1956, vol. 95, p. 287,290
[7] Rep.Gov.chem.ind.Res.Inst.Tokyo, 1950, vol. 45, p. 295,297[8] Chem.Abstr., 1952, p. 4269
[9] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 6, p. 1873 - 1882
[10] Patent: CN105693565, 2016, A, . Location in patent: Paragraph 0044; 0045; 0046
[11] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 3, p. 1286 - 1293
  • 4
  • [ 10130-89-9 ]
  • [ 138-41-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 9, p. 1762 - 1767
[2] Verslag van de Gewone Vergadering van de Afdeling Natuurkunde, Koninklijke Nederlandse Akademie van Wetenschappen, vol. 32, p. 15[3] Chem. Zentralbl., 1923, vol. 94, # III, p. 302
[4] Journal of Organic Chemistry, 1968, vol. 33, # 9, p. 3610 - 3618
[5] Patent: US5935990, 1999, A,
  • 5
  • [ 17202-49-2 ]
  • [ 138-41-0 ]
Reference: [1] Synthesis, 2000, # 5, p. 646 - 650
[2] Journal of Organic Chemistry, 1968, vol. 33, # 9, p. 3610 - 3618
  • 6
  • [ 701-34-8 ]
  • [ 138-41-0 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 4177
  • 7
  • [ 657-84-1 ]
  • [ 138-41-0 ]
Reference: [1] Patent: DE873840, 1951, ,
[2] Patent: US2664439, 1952, ,
  • 8
  • [ 3240-35-5 ]
  • [ 138-41-0 ]
  • [ 67472-44-0 ]
Reference: [1] Helvetica Chimica Acta, 1929, vol. 12, p. 696
  • 9
  • [ 3119-02-6 ]
  • [ 7732-18-5 ]
  • [ 138-41-0 ]
Reference: [1] American Chemical Journal, 1896, vol. 18, p. 163,165
  • 10
  • [ 98555-79-4 ]
  • [ 7732-18-5 ]
  • [ 138-41-0 ]
Reference: [1] American Chemical Journal, 1896, vol. 18, p. 163,165
  • 11
  • [ 6306-24-7 ]
  • [ 138-41-0 ]
  • [ 7664-41-7 ]
Reference: [1] American Chemical Journal, 1896, vol. 18, p. 353,361
  • 12
  • [ 7732-18-5 ]
  • [ 7080-50-4 ]
  • [ 138-41-0 ]
  • [ 70-55-3 ]
Reference: [1] Apoth.-Ztg., vol. 44, p. 989,991[2] Chem. Zentralbl., 1929, vol. 100, # II, p. 2225
  • 13
  • [ 138-41-0 ]
  • [ 3119-02-6 ]
Reference: [1] American Chemical Journal, 1896, vol. 18, p. 163,165
  • 14
  • [ 138-41-0 ]
  • [ 106-94-5 ]
  • [ 57-66-9 ]
Reference: [1] Bollettino Chimico Farmaceutico, 1956, vol. 95, p. 287,290
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