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72678-94-5

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Basic Information
CAS No.: 72678-94-5
Name: 2-(3,4,5-TRIMETHOXYPHENYL)-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID
Article Data: 8
Molecular Structure:
Molecular Structure of 72678-94-5 (2-(3,4,5-TRIMETHOXYPHENYL)-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID)
Formula: C13H17NO5S
Molecular Weight: 299.348
Synonyms: 2-(3,4,5-trimethoxyphenyl)thiazolidine-4-carboxylic acid;2-(3,4,5-Trimethoxy-phenyl)-thiazolidine-4-carboxylic acid;4-thiazolidinecarboxylic acid, 2-(3,4,5-trimethoxyphenyl)-;
Density: 1.286 g/cm3
Boiling Point: 493.6 °C at 760 mmHg
Flash Point: 252.3 °C
PSA: 102.32000
LogP: 1.82940
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Specification

The 2-(3,4,5-Trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid, with the CAS registry number 72678-94-5, is also known as 2-(3,4,5-Trimethoxy-phenyl)-thiazolidine-4-carboxylic acid. This chemical's molecular formula is C13H17NO5S and molecular weight is 299.34. What's more, its systematic name is 2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Physical properties of 2-(3,4,5-Trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid are: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.32; (4)ACD/LogD (pH 7.4): -1.68; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 82.53 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 75.93 cm3; (15)Molar Volume: 232.6 cm3; (16)Polarizability: 30.1×10-24 cm3; (17)Surface Tension: 46.9 dyne/cm; (18)Density: 1.286 g/cm3; (19)Flash Point: 252.3 °C; (20)Enthalpy of Vaporization: 80.13 kJ/mol; (21)Boiling Point: 493.6 °C at 760 mmHg; (22)Vapour Pressure: 1.46E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(O)C1NC(SC1)c2cc(OC)c(OC)c(OC)c2
(2)InChI: InChI=1/C13H17NO5S/c1-17-9-4-7(5-10(18-2)11(9)19-3)12-14-8(6-20-12)13(15)16/h4-5,8,12,14H,6H2,1-3H3,(H,15,16)
(3)InChIKey: LZYQCYSHBONTGC-UHFFFAOYAX