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71904-80-8

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Basic Information
CAS No.: 71904-80-8
Name: 2-[[(TERT-BUTOXYCARBONYL)AMINO]METHYL]THIAZOLE-4-CARBOXYLIC ACID
Article Data: 24
Molecular Structure:
Molecular Structure of 71904-80-8 (2-[[(TERT-BUTOXYCARBONYL)AMINO]METHYL]THIAZOLE-4-CARBOXYLIC ACID)
Formula: C10H14N2O4S
Molecular Weight: 258.298
Synonyms: 2-[[(tert-Butoxycarbonyl)amino]methyl]thiazole-4-carboxylic acid;
Density: 1.319 g/cm3
Melting Point: 178-179℃
Boiling Point: 438.216 °C at 760 mmHg
Flash Point: 218.826 °C
PSA: 116.76000
LogP: 2.25690
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Specification

The 4-Thiazolecarboxylic acid,2-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, with the CAS registry number 71904-80-8, is also known as 2-[[(tert-Butoxycarbonyl)amino]methyl]thiazole-4-carboxylic acid. This chemical's molecular formula is C10H14N2O4S and molecular weight is 258.29. What's more, both its IUPAC name and systematic name are the same which is called 2-[[(2-Methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Physical properties about 4-Thiazolecarboxylic acid,2-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]- are: (1)ACD/LogP: 1.739; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.12; (4)ACD/LogD (pH 7.4): -1.32; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.88; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 116.76 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 63.075 cm3; (15)Molar Volume: 195.857 cm3; (16)Polarizability: 25.005×10-24cm3; (17)Surface Tension: 53.715 dyne/cm; (18)Density: 1.319 g/cm3; (19)Flash Point: 218.826 °C; (20)Enthalpy of Vaporization: 73.249 kJ/mol; (21)Boiling Point: 438.216 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)NCc1nc(cs1)C(=O)O
(2) InChI: InChI=1S/C10H14N2O4S/c1-10(2,3)16-9(15)11-4-7-12-6(5-17-7)8(13)14/h5H,4H2,1-3H3,(H,11,15)(H,13,14)
(3) InChIKey: RKTDDQLCSYDRLH-UHFFFAOYSA-N