CAS No.57-66-9,Probenecid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	57-66-9
Name:	Probenecid
Article Data:	23

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

Synthetic route

: 10130-89-9
p-carboxyphenylsulfonyl chloride

: 142-84-7
di-n-propylamine

: 57-66-9
4-[(dipropylamino)sulfonyl]benzoic acid

Conditions

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

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

Conditions	Yield
With potassium hydroxide

: 4-dipropylsulfamoyl-benzoic acid (benzoyl-ethoxycarbonylmethyl-amino)-methyl ester

: 57-66-9
4-[(dipropylamino)sulfonyl]benzoic acid

Conditions

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

B: 3-O-[p-(dipropylsulfamoyl)benzoyl]-D-glucopyranuronic acid

C: 2-O-[p-(dipropylsulfamoyl)benzoyl]-D-glucopyranuronic acid

D: 4-O-[p-(dipropylsulfamoyl)benzoyl]-D-glucopyranuronic acid

Conditions

Conditions	Yield
With sodium phosphate buffer In water; acetonitrile at 37℃; pH=7.4; Product distribution; Kinetics; Further Variations:; Reagents; pH-values;

...Expand

: 70-55-3
toluene-4-sulfonamide

: 57-66-9
4-[(dipropylamino)sulfonyl]benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: KMnO4 2: aqueous KOH View Scheme

: 1531-36-8
dipropylamine-N-carbonitrile

: 57-66-9
4-[(dipropylamino)sulfonyl]benzoic acid

Conditions

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

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;

: C15H23NO4S

: 57-66-9
4-[(dipropylamino)sulfonyl]benzoic acid

Conditions

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

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

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

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 ℃.

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.