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CAS No.: | 61830-21-5 |
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Name: | Ethyl 2-amino-5-bromothiazole-4-carboxylate |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C6H7BrN2O2S |
Molecular Weight: | 251.104 |
Synonyms: | 2-Amino-5-bromothiazole-4-carboxylic acid ethyl ester;4-Thiazolecarboxylic acid, 2-amino-5-bromo-, ethyl ester;Ethyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate; |
Density: | 1.731 g/cm3 |
Melting Point: | 115-117 °C |
Boiling Point: | 357 °C at 760 mmHg |
Flash Point: | 169.7 °C |
PSA: | 93.45000 |
LogP: | 2.24570 |
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The Ethyl 2-amino-5-bromothiazole-4-carboxylate, with the CAS registry number 61830-21-5, has the systematic name of ethyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate. And the molecular formula of this chemical is C6H7BrN2O2S. It belongs to the following product categories: Sulphur Derivatives; Esters; Thiazoles, Isothiazoles & Benzothiazoles.
The physical properties of Ethyl 2-amino-5-bromothiazole-4-carboxylate are as following: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/LogD (pH 7.4): 1.24; (5)ACD/BCF (pH 5.5): 5.15; (6)ACD/BCF (pH 7.4): 5.15; (7)ACD/KOC (pH 5.5): 112.42; (8)ACD/KOC (pH 7.4): 112.43; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 70.67 Å2; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 51.06 cm3; (15)Molar Volume: 145 cm3; (16)Polarizability: 20.24×10-24cm3; (17)Surface Tension: 61.1 dyne/cm; (18)Density: 1.731 g/cm3; (19)Flash Point: 169.7 °C; (20)Enthalpy of Vaporization: 60.23 kJ/mol; (21)Boiling Point: 357 °C at 760 mmHg; (22)Vapour Pressure: 2.82E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1sc(nc1C(=O)OCC)N
(2)InChI: InChI=1/C6H7BrN2O2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h2H2,1H3,(H2,8,9)
(3)InChIKey: TWGNDRMYYDZGFI-UHFFFAOYAI