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850429-62-8

Basic Information
CAS No.: 850429-62-8
Name: 2-TERT-BUTOXYCARBONYLAMINOTHIAZOLE-4-CARBOXYLIC ACID METHYL ESTER
Article Data: 5
Molecular Structure:
Molecular Structure of 850429-62-8 (2-TERT-BUTOXYCARBONYLAMINOTHIAZOLE-4-CARBOXYLIC ACID METHYL ESTER)
Formula: C10H14N2O4S
Molecular Weight: 258.298
Synonyms: 2-[(tert-Butoxycarbonyl)amino]thiazole-4-carboxylicacid methyl ester;Methyl 2-(tert-butoxycarbonylamino)thiazole-4-carboxylate;
Density: 1.297 g/cm3
Melting Point: 156-160 ºC
Appearance: White solid
Hazard Symbols: IrritantXi
PSA: 105.76000
LogP: 2.34970
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Specification

The IUPAC name of 4-Thiazolecarboxylicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, methyl ester is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate. With the CAS registry number 850429-62-8, it is also named as 2-[(tert-Butoxycarbonyl)amino]thiazole-4-carboxylicacid methyl ester. The product's categories are Blocks; Carboxes; Thiazoles. In addition, its molecular formula is C10H14N2O4S and its molecular weight is 258.29.

The other characteristics of 4-Thiazolecarboxylicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, methyl ester can be summarized as: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)XLogP3-AA: 2; (7)Rotatable Bond Count: 5; (8)Tautomer Count: 3; (9)Exact Mass: 258.067428; (10)MonoIsotopic Mass: 258.067428; (11)Topological Polar Surface Area: 106; (12)Heavy Atom Count: 17; (13)Complexity: 303; (14)Polar Surface Area: 96.97 Å2; (15)Index of Refraction: 1.56; (16)Molar Refractivity: 64.38 cm3; (17)Molar Volume: 199 cm3; (18)Polarizability: 25.52×10-24cm3; (19)Surface Tension: 49.2 dyne/cm; (20)Density: 1.297 g/cm3; (21)Melting Point: 156-160 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC(C)(C)C)Nc1nc(cs1)C(=O)OC
(2)InChI: InChI=1/C10H14N2O4S/c1-10(2,3)16-9(14)12-8-11-6(5-17-8)7(13)15-4/h5H,1-4H3,(H,11,12,14)
(3)InChIKey: VLJAUDDGOCGHFB-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C10H14N2O4S/c1-10(2,3)16-9(14)12-8-11-6(5-17-8)7(13)15-4/h5H,1-4H3,(H,11,12,14)
(5)Std. InChIKey: VLJAUDDGOCGHFB-UHFFFAOYSA-N