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Oltipraz

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Name

Oltipraz

EINECS 264-736-6
CAS No. 64224-21-1 Density 1.517 g/cm3
PSA 114.35000 LogP 3.30450
Solubility N/A Melting Point 165-166 °C
Formula C8H6N2S3 Boiling Point 408.124 °C at 760 mmHg
Molecular Weight 226.347 Flash Point 200.627 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 64224-21-1 (OLTIPRAZ) Hazard Symbols Xi
Synonyms

3H-1,2-Dithiole-3-thione,4-methyl-5-pyrazinyl- (9CI);4-Methyl-5-pyrazinyl-3H-1,2-dithiole-3-thione;NSC347901;4-Methyl-5-(2-pyrazinyl)-3H-1,2-dithiole-3-thione;RP 35972;

Article Data 7

Oltipraz Specification

The 3H-1,2-Dithiole-3-thione,4-methyl-5-(2-pyrazinyl)-, with the CAS registry number 64224-21-1, is also known as 4-Methyl-5-pyrazinyl-3H-1,2-dithiole-3-thione. Its EINECS number is 264-736-6. This chemical's molecular formula is C8H6N2S3 and molecular weight is 226.34. What's more, its systematic name is 4-Methyl-5-(2-pyrazinyl)-3H-1,2-dithiole-3-thione. Its classification codes are: (1)Anthelmintics; (2)Anti-Infective Agents; (3)Anti-Retroviral Agents; (4)Anticarcinogenic agents; (5)Antineoplastic Agents; (6)Antiparasitic Agents; (7)Antiplatyhelmintic Agents; (8)Antiviral agents; (9)Drug / Therapeutic Agent; (10)Enzyme Inhibitors; (11)Human Data; (12)Mutation data; (13)Nucleic Acid Synthesis Inhibitors; (14)Protective Agents; (15)Reverse transcriptase inhibitors; (16)Schistosomicides.

Physical properties of 3H-1,2-Dithiole-3-thione,4-methyl-5-(2-pyrazinyl)- are: (1)ACD/LogP: 2.613; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 57.03; (6)ACD/BCF (pH 7.4): 57.03; (7)ACD/KOC (pH 5.5): 628.99; (8)ACD/KOC (pH 7.4): 628.99; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 108.47 Å2; (13)Index of Refraction: 1.76; (14)Molar Refractivity: 61.423 cm3; (15)Molar Volume: 149.251 cm3; (16)Polarizability: 24.35×10-24cm3; (17)Surface Tension: 87.97 dyne/cm; (18)Density: 1.517 g/cm3; (19)Flash Point: 200.627 °C; (20)Enthalpy of Vaporization: 63.444 kJ/mol; (21)Boiling Point: 408.124 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Uses of 3H-1,2-Dithiole-3-thione,4-methyl-5-(2-pyrazinyl)-: it can be used to produce 2-ethyl-4-methyl-5-pyrazin-2-yl-isothiazole-3-thione by heating. It will need solvent CH2Cl2 with the reaction time of 12 hours. The yield is about 75%.

3H-1,2-Dithiole-3-thione,4-methyl-5-(2-pyrazinyl)- can be used to produce 2-ethyl-4-methyl-5-pyrazin-2-yl-isothiazole-3-thione by heating

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C\2SS/C(c1nccnc1)=C/2C
(2)Std. InChI: InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3
(3)Std. InChIKey: CKNAQFVBEHDJQV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD oral > 50mg/kg (50mg/kg)   Drugs of the Future. Vol. 5, Pg. 359, 1980.
man TDLo oral 43mg/kg/D (43mg/kg) GASTROINTESTINAL: NAUSEA OR VOMITING Drugs of the Future. Vol. 5, Pg. 359, 1980.
monkey LD oral > 100mg/kg (100mg/kg)   Drugs of the Future. Vol. 5, Pg. 359, 1980.
mouse LD50 oral > 5gm/kg (5000mg/kg)   "Current Chemotherapy, Proceedings of the 10th International Congress of Chemotherapy, Zurich 1977," Siegenthaler, W., and R. Luethy, eds., 2 vols., Washington, DC, American Soc. for Microbiology, 1978Vol. 1, Pg. 148, 1978.

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