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CAS No.: | 64837-53-2 |
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Name: | 5-AMINO-1,3,4-THIADIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C5H7N3O2S |
Molecular Weight: | 173.195 |
Synonyms: | 5-Amino-[1,3,4]thiadiazole-2-carboxylicacid ethyl ester;Ethyl 5-amino-1,3,4-thiadiazole-2-carboxylate; |
Density: | 1.419 g/cm3 |
Melting Point: | 197-199 °C |
Boiling Point: | 317.9 °C at 760 mmHg |
Flash Point: | 146.1 °C |
Hazard Symbols: | Xi |
Safety: | 24/25 |
PSA: | 106.34000 |
LogP: | 0.87820 |
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The 1, 3, 4-Thiadiazole-2-carboxylicacid, 5-amino-, ethyl ester, with the CAS registry number 64837-53-2, is also known as 5-Amino-1, 3, 4-thiadiazole-2-carboxylic acid ethyl ester. It belongs to the product category of Building Blocks. This chemical's molecular formula is C5H7N3O2S and molecular weight is 173.19. What's more, its systematic name is Ethyl 5-amino-1, 3, 4-thiadiazole-2-carboxylate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should avoid contact with oxidant, heat source, light. Besides, this chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about 1, 3, 4-Thiadiazole-2-carboxylicacid, 5-amino-, ethyl ester are: (1)ACD/LogP: 0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.44; (4)ACD/LogD (pH 7.4): 0.44; (5)ACD/BCF (pH 5.5): 1.27; (6)ACD/BCF (pH 7.4): 1.27; (7)ACD/KOC (pH 5.5): 41.27; (8)ACD/KOC (pH 7.4): 41.27; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 83.56 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 41.46 cm3; (15)Molar Volume: 122 cm3; (16)Polarizability: 16.43×10-24 cm3; (17)Surface Tension: 67 dyne/cm; (18)Density: 1.419 g/cm3; (19)Flash Point: 146.1 °C; (20)Enthalpy of Vaporization: 55.93 kJ/mol; (21)Boiling Point: 317.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000374 mmHg at 25 °C.
Preparation of 1, 3, 4-Thiadiazole-2-carboxylicacid, 5-amino-, ethyl ester: this chemical is prepared by reaction of Thiosemicarbazide with C5H9N3O3S by heating. The reaction needs solvent Ethanol. The yield is about 70 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1nnc(s1)N
(2) InChI: InChI=1/C5H7N3O2S/c1-2-10-4(9)3-7-8-5(6)11-3/h2H2,1H3,(H2,6,8)
(3) InChIKey: YVKRWIVXIPGKTL-UHFFFAOYAM