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| CAS No.: | 57-66-9 |
|---|---|
| Name: | Probenecid |
| Molecular Structure: | |
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| Formula: | C13H19NO4S |
| Molecular Weight: | 285.364 |
| Synonyms: | Benzoicacid, p-(dipropylsulfamoyl)- (8CI);4-(Dipropylaminosulfonyl)benzoic acid;4-(Dipropylsulfamoyl)benzoic acid;4-(N,N-Dipropylaminosulfonyl)benzoic acid;Apurina;Benecid;Benemid;Benuryl;NSC 18786;Probecid;Proben;Probenecid acid;Prolongine;Synergid R;Tubophan;Uricosid;p-(Dipropylsulfamoyl)benzoic acid; |
| EINECS: | 200-344-3 |
| Density: | 1.221 g/cm3 |
| Melting Point: | 194-196 °C |
| Boiling Point: | 438 °C at 760 mmHg |
| Flash Point: | 218.7 °C |
| Solubility: | Soluble in water |
| Appearance: | white crystalline power |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-40 |
| Safety: | 36/37 |
| PSA: | 83.06000 |
| LogP: | 3.27630 |
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- 10130-89-9
p-carboxyphenylsulfonyl chloride
- 142-84-7
di-n-propylamine
- 57-66-9
4-[(dipropylamino)sulfonyl]benzoic acid
| Conditions | Yield |
|---|---|
| In dichloromethane at 0 - 20℃; for 18h; | 99% |
| With sodium hydrogencarbonate In water; acetone at 25℃; Schotten-Baumann Reaction; Flow reactor; | 78% |
- 15148-72-8
4-(hydroxymethyl)-N,N-dipropylbenzenesulfonamide
- 57-66-9
4-[(dipropylamino)sulfonyl]benzoic acid
| Conditions | Yield |
|---|---|
| With 4-acetylamino-2,2,6,6-tetramethylpiperidine-1-oxoammonium tetrafluoroborate In dichloromethane at 20℃; for 24h; | 92% |
- 138-41-0
4-(aminosulfonyl)-benzoic acid
- 106-94-5
propyl bromide
- 57-66-9
4-[(dipropylamino)sulfonyl]benzoic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide |
- 57-66-9
4-[(dipropylamino)sulfonyl]benzoic acid
| Conditions | Yield |
|---|---|
| With NADPH-generating system; rat liver homogenate at 37℃; Enzyme kinetics; Hydrolysis; Enzymatic reaction; |
- 34017-15-7
Probenecid glucuronide
A
- 57-66-9
4-[(dipropylamino)sulfonyl]benzoic acid
| Conditions | Yield |
|---|---|
| With sodium phosphate buffer In water; acetonitrile at 37℃; pH=7.4; Product distribution; Kinetics; Further Variations:; Reagents; pH-values; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: KMnO4 2: aqueous KOH View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: aqueous sulfuric acid; hydrogen View Scheme |
- 455-26-5
4-carboxybenzenesulfonyl fluoride
- 142-84-7
di-n-propylamine
- 57-66-9
4-[(dipropylamino)sulfonyl]benzoic acid
| Conditions | Yield |
|---|---|
| With 1,1,3,3-Tetramethyldisiloxane; benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 25℃; for 24h; Reagent/catalyst; |
- 57-66-9
4-[(dipropylamino)sulfonyl]benzoic acid
| Conditions | Yield |
|---|---|
| With methanol; potassium carbonate | 177 mg |
- 57-66-9
4-[(dipropylamino)sulfonyl]benzoic acid
- 74-89-5
methylamine
- 53212-75-2
methyl 4-(N,N-dipropylsulfamoyl)benzoate
| Conditions | Yield |
|---|---|
| With propane-1,3-diyl dinitrite In tetrahydrofuran at 90℃; under 12929 Torr; for 0.333333h; Flow reactor; | 100% |
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Consensus Reports
Specification
The p-(Dipropylsulfamoyl)benzoic acid, with the CAS registry number 57-66-9, has the IUPAC name of 4-(dipropylsulfamoyl)benzoic acid. For being a kind of white crystalline powder, it is soluble in acetone, slightly soluble in ethanol or chloroform while insoluble in water. Besides, it is stable chemically but may be sensitive to light, and then incompatible with strong oxidizing agents. In addition, it is usually applied in the pharmaceutics, such as being the gout suppressant to cure gout, chronic rheumatic arthritis and so on, and then it has the product categories which are including Miscellaneous; API; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds; API's; Vanilloid/TRPV channel.
The characteristics of this chemical are as below: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.5; (4)ACD/LogD (pH 7.4): 0.26; (5)ACD/BCF (pH 5.5): 3.03; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.74; (8)ACD/KOC (pH 7.4): 1.34; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 72.06; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 73.5 cm3; (15)Molar Volume: 233.5 cm3; (16)Polarizability: 29.14×10-24 cm3; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.221 g/cm3; (19)Flash Point: 218.7 °C; (20)Enthalpy of Vaporization: 73.22 kJ/mol; (21)Boiling Point: 438 °C at 760 mmHg; (22)Vapour Pressure: 1.91E-08 mmHg at 25°C; (23)Exact Mass: 285.103479; (24)MonoIsotopic Mass: 285.103479; (25)Topological Polar Surface Area: 83.1; (26)Heavy Atom Count: 19; (27)Complexity: 374.
Use of this chemical: p-(Dipropylsulfamoyl)benzoic acid could react to produce C13H17D2NO4S. This reaction could happen in the presence of the reagent of RhCl3*3H2O, D2O and the solvent of dimethylformamide and it needs the reaction temperature of 108 ℃.
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The production method of this chemical is below: Oxidatize the toluenesulfonamide with sodium dichromate to produce p-carboxyphenylsulfonylamine; Next to have the alkylation with bromopropane to get probenecid sodium; Lastly have the acidification with acetic acid to obtain this chemical.
When you are dealing with this chemical, you should be more cautious. For being a kind of harmful chemical, it may cause damage to health. This chemical is harmful if swallowed, and it has limited evidence of a carcinogenic effect. Therefore, you should wear suitable protective clothing and gloves.
In adddition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O
(2)InChI: InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
(3)InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LDLo | intravenous | 230mg/kg (230mg/kg) | Compilation of LD50 Values of New Drugs. | |
| man | TDLo | oral | 50mg/kg/1W-I (50mg/kg) | BLOOD: OTHER HEMOLYSIS WITH OR WITHOUT ANEMIA | Journal of Rheumatology. Vol. 13, Pg. 208, 1986. |
| mouse | LD50 | oral | 1666mg/kg (1666mg/kg) | Drugs in Japan Vol. 6, Pg. 735, 1982. | |
| mouse | LDLo | intraperitoneal | 1gm/kg (1000mg/kg) | Chemical and Pharmaceutical Bulletin. Vol. 16, Pg. 1655, 1968. | |
| mouse | LDLo | intravenous | 458mg/kg (458mg/kg) | Compilation of LD50 Values of New Drugs. | |
| mouse | LDLo | subcutaneous | 1156mg/kg (1156mg/kg) | Compilation of LD50 Values of New Drugs. | |
| rabbit | LD50 | intravenous | 304mg/kg (304mg/kg) | Drugs in Japan Vol. -, Pg. 1045, 1990. | |
| rat | LD50 | oral | 1600mg/kg (1600mg/kg) | "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 1230, 1989. | |
| rat | LDLo | intraperitoneal | 394mg/kg (394mg/kg) | Compilation of LD50 Values of New Drugs. | |
| rat | LDLo | subcutaneous | 611mg/kg (611mg/kg) | Compilation of LD50 Values of New Drugs. |