5-AMINO-1,3,4-THIADIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

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