-
Name
4-[(Dipropylamino)sulfonyl]benzoic acid sodium salt
- EINECS
- CAS No. 23795-03-1
- Density
- Solubility
- Melting Point
- Formula C13H19NO4S. Na
- Boiling Point 438 °C at 760 mmHg
- Molecular Weight 307.37
- Flash Point 218.7 °C
- Transport Information
- Appearance white crystalline powder
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Benzoicacid, 4-[(dipropylamino)sulfonyl]-, sodium salt (9CI);Benzoic acid,p-(dipropylsulfamoyl)-, sodium salt (8CI);Probenecid sodium;Probenecid sodiumsalt;Sodium probenecid;
- PSA 85.89000
- LogP 1.94160
p-(Dipropylsulfamoyl)benzoic acid, sodium salt Specification
The p-(Dipropylsulfamoyl)benzoic acid, sodium salt, with its CAS registry number 23795-03-1, has the IUPAC name of sodium 4-(dipropylsulfamoyl)benzoate.
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: 83.06; (13)Flash Point: 218.7 °C; (14)Enthalpy of Vaporization: 73.22 kJ/mol; (15)Boiling Point: 438 °C at 760 mmHg; (16)Vapour Pressure: 1.91E-08 mmHg at 25°C; (17)Exact Mass: 307.085423; (18)MonoIsotopic Mass: 307.085423; (19)Topological Polar Surface Area: 85.9; (20)Heavy Atom Count: 20; (21)Complexity: 380.
Additionally, 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-].[Na+]
(2)InChI: InChI=1S/C13H19NO4S.Na/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);/q;+1/p-1
(3)InChIKey: QCCCFHDTBTUDEA-UHFFFAOYSA-M
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intravenous | 270mg/kg (270mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: TETANY LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 102, Pg. 208, 1951. |
| man | TDLo | oral | 630mg/kg/6W (630mg/kg) | KIDNEY, URETER, AND BLADDER: PROTEINURIS KIDNEY, URETER, AND BLADDER: CHANGES PRIMARILY IN GLOMERULI | Archives of Pathology. Vol. 94, Pg. 241, 1972. |
| mouse | LD50 | intravenous | 458mg/kg (458mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: TETANY | Journal of Pharmacology and Experimental Therapeutics. Vol. 102, Pg. 208, 1951. |
| mouse | LD50 | oral | 1666mg/kg (1666mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: TETANY LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 102, Pg. 208, 1951. |
| mouse | LD50 | subcutaneous | 1156mg/kg (1156mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: TETANY LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 102, Pg. 208, 1951. |
| rabbit | LD50 | intravenous | 304mg/kg (304mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: TETANY LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 102, Pg. 208, 1951. |
| rat | LD50 | intraperitoneal | 394mg/kg (394mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: TETANY LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 102, Pg. 208, 1951. |
| rat | LD50 | oral | 1604mg/kg (1604mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: TETANY LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 102, Pg. 208, 1951. |
| rat | LD50 | subcutaneous | 611mg/kg (611mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: TETANY LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 102, Pg. 208, 1951. |
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