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| CAS No.: | 17467-15-1 |
|---|---|
| Name: | 5-AMINO-3-PHENYL-1,2,4-THIADIAZOLE |
| Article Data: | 11 |
| Molecular Structure: | |
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|
|
| Formula: | C8H7N3S |
| Molecular Weight: | 177.23 |
| Synonyms: | 1,2,4-Thiadiazole,5-amino-3-phenyl- (6CI,8CI);(3-Phenyl-[1,2,4]thiadiazol-5-yl)amine;3-Phenyl-1,2,4-thiadiazol-5-amine;5-Amino-3-phenyl-1,2,4-thiadiazole;NSC119930; |
| EINECS: | 241-485-0 |
| Density: | 1.333 g/cm3 |
| Melting Point: | 152-156 °C |
| Boiling Point: | 359 °C at 760 mmHg |
| Flash Point: | 170.9 °C |
| Appearance: | light brownish fine crystalline powder |
| Hazard Symbols: |
 Xn;  Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 36/37/39-26-22 |
| PSA: | 80.04000 |
| LogP: | 2.36850 |
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Specification
The 1,2,4-Thiadiazol-5-amine,3-phenyl-, with the CAS registry number 17467-15-1 and EINECS registry number 241-485-0, has the systematic name and IUPAC name of 3-phenyl-1,2,4-thiadiazol-5-amine. It is a kind of light brownish fine crystalline powder, and the molecular formula of the chemical is C8H7N3S.
The characteristics of 1,2,4-Thiadiazol-5-amine,3-phenyl- are as followings: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 20.48; (6)ACD/BCF (pH 7.4): 20.52; (7)ACD/KOC (pH 5.5): 302.03; (8)ACD/KOC (pH 7.4): 302.62; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.26 Å2; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 49.64 cm3; (15)Molar Volume: 132.9 cm3; (16)Polarizability: 19.68×10-24cm3; (17)Surface Tension: 65.3 dyne/cm; (18)Density: 1.333 g/cm3; (19)Flash Point: 170.9 °C; (20)Enthalpy of Vaporization: 60.46 kJ/mol; (21)Boiling Point: 359 °C at 760 mmHg; (22)Vapour Pressure: 2.45E-05 mmHg at 25°C.
Uses of 1,2,4-Thiadiazol-5-amine,3-phenyl-: It can react with methoxyacetyl chloride to produce 2-methoxy-N-(3-phenyl-[1,2,4]thiadiazol-5-yl)-acetamide. This reaction will need reagent pyridine. The reaction time is 3 hours, and the yield is about 58%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1c(snc1c2ccccc2)N
(2)InChI: InChI=1/C8H7N3S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)
(3)InChIKey: OYAHSBDYBOBAAQ-UHFFFAOYAQ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| bird - wild | LD50 | oral | 56200ug/kg (56.2mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983. | |
| quail | LD50 | oral | 75mg/kg (75mg/kg) | Ecotoxicology and Environmental Safety. Vol. 6, Pg. 149, 1982. |