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| CAS No.: | 25660-71-3 |
|---|---|
| Name: | 2-AMINO-5-BENZYLTHIO-1,3,4-THIADIAZOLE |
| Article Data: | 35 |
| Molecular Structure: | |
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| Formula: | C9H9N3S2 |
| Molecular Weight: | 223.323 |
| Synonyms: | 2-Amino-5-benzylmercapto-1,3,4-thiadiazole;2-Amino-5-benzylthio-1,2,4-thiadiazol;2-Amino-5-benzylthio-1,3,4-thiadiazole;5-Amino-2-(benzylthio)-1,3,4-thiadiazole;5-Benzylsulfanyl-2-amino-1,3,4-thiadiazole;NSC 204491;1,3,4-Thiadiazole,2-amino-5-(benzylthio)- (6CI,7CI,8CI); |
| Density: | 1.39 g/cm3 |
| Melting Point: | 157.0 to 161.0 °C |
| Boiling Point: | 416.2 °C at 760 mmHg |
| Flash Point: | 205.5 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 36/37/39 |
| PSA: | 105.34000 |
| LogP: | 2.99380 |
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Specification
The 1,3,4-Thiadiazol-2-amine,5-[(phenylmethyl)thio]-, with the CAS registry number 25660-71-3, is also known as 2-Amino-5-benzylthio-1,3,4-thiadiazole. This chemical's molecular formula is C9H9N3S2 and molecular weight is 223.32. What's more, its IUPAC name is 2-Amino-2-propylpentanoic acid.
Physical properties about this chemical are: (1)ACD/LogP: 2.65; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 60.62; (6)ACD/BCF (pH 7.4): 60.63; (7)ACD/KOC (pH 5.5): 657.07; (8)ACD/KOC (pH 7.4): 657.18; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 82.56 Å2; (13)Index of Refraction: 1.693; (14)Molar Refractivity: 61.46 cm3; (15)Molar Volume: 160.1 cm3; (16)Polarizability: 24.36×10-24cm3; (17)Surface Tension: 76.6 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 205.5 °C; (20)Enthalpy of Vaporization: 66.94 kJ/mol; (21)Boiling Point: 416.2 °C at 760 mmHg; (22)Vapour Pressure: 3.89E-07 mmHg at 25 °C.
Preparation of 1,3,4-Thiadiazol-2-amine,5-[(phenylmethyl)thio]: this chemical can be prepared by Chloromethyl-benzene and 5-Amino-3H-[1,3,4]thiadiazole-2-thione. This reaction needs reagent KOH. The yield is 83 %.
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Uses of 1,3,4-Thiadiazol-2-amine,5-[(phenylmethyl)thio]: it can react with 5-Chloro-pentanoyl chloride to give 5-Chloro-pentanoic acid (5-benzylsulfanyl-[1,3,4]thiadiazol-2-yl)-amide. The reaction occurs with reagents Et3N, 4-DMAP. The reaction needs solvent CH2Cl2. This reaction will occur at temperature of Ambient temperature for 3 hours. The yield is 90 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: S(c1nnc(s1)N)Cc2ccccc2
(2) InChI: InChI=1/C9H9N3S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
(3) InChIKey: BHIGBGKIAJJBGD-UHFFFAOYAG
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | > 600mg/kg (600mg/kg) | United States Patent Document. Vol. #5401853, | |
| mouse | LD50 | oral | > 600mg/kg (600mg/kg) | United States Patent Document. Vol. #5401853, |