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100795-92-4

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Basic Information
CAS No.: 100795-92-4
Name: (5E)-3-(2-AMINOETHYL)-5-(4-METHOXYBENZYLIDENE)-1,3-THIAZOLIDINE-2,4-DIONE HYDROCHLORIDE
Article Data: 2
Molecular Structure:
Molecular Structure of 100795-92-4 ((5E)-3-(2-AMINOETHYL)-5-(4-METHOXYBENZYLIDENE)-1,3-THIAZOLIDINE-2,4-DIONE HYDROCHLORIDE)
Formula: C13H14N2O3S
Molecular Weight: 278.332
Synonyms: 3-(2-Amino-ethyl)-5-(4-methoxy-benzylidene)-thiazolidine-2, 4-dione;
Density: 1.355 g/cm3
Boiling Point: 463.2 °C at 760 mmHg
Flash Point: 234 °C
PSA: 97.93000
LogP: 3.13040
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Specification

The 2, 4-Thiazolidinedione, 3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylene]-, with the CAS registry number 100795-92-4, is also known as 3-(2-Amino-ethyl)-5-(4-methoxy-benzylidene)-thiazolidine-2, 4-dione. This chemical's molecular formula is C13H14N2O3S and molecular weight is 279.3348. What's more, its systematic name is (5E)-3-(2-Aminoethyl)-5-(4-methoxybenzylidene)-1, 3-thiazolidine-2, 4-dione.

Physical properties about 2, 4-Thiazolidinedione, 3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylene]- are: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 75.15 Å2; (7)Index of Refraction: 1.662; (8)Molar Refractivity: 76 cm3; (9)Molar Volume: 205.2 cm3; (10)Polarizability: 30.13×10-24 cm3; (11)Surface Tension: 61.9 dyne/cm; (12)Density: 1.355 g/cm3; (13)Flash Point: : 234 °C; (14)Enthalpy of Vaporization: 72.44 kJ/mol; (15)Boiling Point: 463.2 °C at 760 mmHg; (16)Vapour Pressure: 9.24E-09 mmHg at 25 °C

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1S/C(C(=O)N1CCN)=C/c2ccc(OC)cc2
(2) InChI: InChI=1/C13H14N2O3S/c1-18-10-4-2-9(3-5-10)8-11-12(16)15(7-6-14)13(17)19-11/h2-5,8H,6-7,14H2,1H3/b11-8+
(3) InChIKey: YNCIJVJXJBRZMA-DHZHZOJOBB