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| CAS No.: | 72324-18-6 |
|---|---|
| Name: | Stepronin |
| Molecular Structure: | |
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| Formula: | C10H11NO4S2 |
| Molecular Weight: | 273.32 |
| Synonyms: | Bronco-plus;Prostenoglycine;Stepronin;TTPG;Tiase;N-(1-Oxo-2-((2-thienylcarbonyl)thio)propyl)glycine;2-(alpha-Thenoylthio)propionylglycine;N-(2-(2-Thienylcarbonylthio)propionyl)glycin; |
| EINECS: | 276-587-4 |
| Density: | 1.428 g/cm3 |
| Melting Point: | 168-170oC |
| Boiling Point: | 521.2 °C at 760 mmHg |
| Flash Point: | 269 °C |
| Appearance: | White or off white crystalline |
| PSA: | 137.01000 |
| LogP: | 1.60170 |
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Specification
The IUPAC name of Stepronin is 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetic acid. With the CAS registry number 72324-18-6, it is also named as N-(1-Oxo-2-((2-thienylcarbonyl)thio)propyl)glycine. The product's classification codes are Anti-Infective Agents; Antiviral Agents; Drug / Therapeutic Agent; Expectorants; Immunologic Factors; Immunosuppressive Agents; Respiratory System Agents. Besides, it is a mucolytic. In addition, its molecular formula is C10H11NO4S2 and molecular weight is 273.32.
The other characteristics of Stepronin can be summarized as: (1)EINECS: 276-587-4; (2)ACD/LogP: 1.07; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -1.2; (5)ACD/LogD (pH 7.4): -2.54; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 5; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 6; (13)Polar Surface Area: 117.22 Å2; (14)Index of Refraction: 1.609; (15)Molar Refractivity: 66.34 cm3; (16)Molar Volume: 191.3 cm3; (17)Polarizability: 26.29×10-24cm3; (18)Surface Tension: 62.2 dyne/cm; (19)Density: 1.428 g/cm3; (20)Flash Point: 269 °C; (21)Enthalpy of Vaporization: 83.62 kJ/mol; (22)Boiling Point: 521.2 °C at 760 mmHg; (23)Vapour Pressure: 1.09E-11 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)CNC(=O)C(SC(=O)c1sccc1)C
(2)InChI: InChI=1/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)
(3)InChIKey: JNYSEDHQJCOWQU-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)
(5)Std. InChIKey: JNYSEDHQJCOWQU-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1511mg/kg (1511mg/kg) | Medicamentos de Actualidad. Vol. 20, Pg. 310, 1984. | |
| mouse | LD50 | intravenous | > 1250mg/kg (1250mg/kg) | United States Patent Document. Vol. #4242354, | |
| mouse | LD50 | oral | 3336mg/kg (3336mg/kg) | Medicamentos de Actualidad. Vol. 20, Pg. 310, 1984. | |
| rabbit | LD50 | intravenous | 534mg/kg (534mg/kg) | Medicamentos de Actualidad. Vol. 20, Pg. 310, 1984. | |
| rabbit | LD50 | oral | 1584mg/kg (1584mg/kg) | Medicamentos de Actualidad. Vol. 20, Pg. 310, 1984. | |
| rat | LD50 | intramuscular | 1801mg/kg (1801mg/kg) | United States Patent Document. Vol. #4242354, | |
| rat | LD50 | intraperitoneal | 1140mg/kg (1140mg/kg) | Medicamentos de Actualidad. Vol. 20, Pg. 310, 1984. | |
| rat | LD50 | oral | > 2500mg/kg (2500mg/kg) | United States Patent Document. Vol. #4242354, |