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CAS No.: | 64224-21-1 |
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Name: | OLTIPRAZ |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C8H6N2S3 |
Molecular Weight: | 226.347 |
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; |
EINECS: | 264-736-6 |
Density: | 1.517 g/cm3 |
Melting Point: | 165-166 °C |
Boiling Point: | 408.124 °C at 760 mmHg |
Flash Point: | 200.627 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 114.35000 |
LogP: | 3.30450 |
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%.
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. |