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Basic Information
CAS No.: 55040-86-3
Name: 2-Morpholin-4-yl-4-phenyl-thiazole-5-carboxylic acid ethyl ester
Article Data: 3
Molecular Structure:
Molecular Structure of 55040-86-3 (2-Morpholin-4-yl-4-phenyl-thiazole-5-carboxylic acid ethyl ester)
Formula: C16H18N2O3S
Molecular Weight: 318.397
Synonyms: 5-Thiazolecarboxylic acid, 2-(4-morpholinyl)-4-phenyl-, ethyl ester;ethyl 2-morpholino-4-phenyl-thiazole-5-carboxylate;
Density: 1.248 g/cm3
Boiling Point: 502.209 °C at 760 mmHg
Flash Point: 257.527 °C
PSA: 79.90000
LogP: 2.88840
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Specification

The 2-Morpholin-4-yl-4-phenylthiazole-5-carboxylic acid ethyl ester with the CAS number 55040-86-3 is also called 5-Thiazolecarboxylic acid, 2-(4-morpholinyl)-4-phenyl-, ethyl ester. The systematic name is ethyl 2-morpholino-4-phenyl-thiazole-5-carboxylate. Its molecular formula is C16H18N2O3S.

The properties of the 2-Morpholin-4-yl-4-phenylthiazole-5-carboxylic acid ethyl ester are: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.899; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 16.346; (6)ACD/BCF (pH 7.4): 16.371; (7)ACD/KOC (pH 5.5): 257.035; (8)ACD/KOC (pH 7.4): 257.43; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 79.9 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 85.536 cm3; (15)Molar Volume: 255.132 cm3; (16)Polarizability: 33.909×10-24cm3; (17)Surface Tension: 49.716 dyne/cm; (18)Enthalpy of Vaporization: 77.119 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1c(nc(s1)N2CCOCC2)c3ccccc3
(2)InChI: InChI=1/C16H18N2O3S/c1-2-21-15(19)14-13(12-6-4-3-5-7-12)17-16(22-14)18-8-10-20-11-9-18/h3-7H,2,8-11H2,1H3
(3)InChIKey: HZNZCCFBOOYXDD-UHFFFAOYAK