Name: KU-55933
SKU: 587871-26-9

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Basic Information

Molecular Structure:
CAS No.:	587871-26-9
Name:	KU-55933
Article Data:	2

Formula:	C₂₁H₁₇NO₃S₂
Molecular Weight:	395.503
Synonyms:	4H-Pyran-4-one, 2-(4-morpholinyl)-6-(1-thianthrenyl)-;2-Morpholino-6-(thianthren-1-yl)-4H-pyran-4-one;KU-55933;
Density:	1.419 g/cm³
Boiling Point:	628 °C at 760 mmHg
Flash Point:	333.6 °C
PSA:	93.28000
LogP:	4.82420

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Specification

The KU-55933, with the CAS registry number 587871-26-9, is also known as 4H-Pyran-4-one, 2-(4-morpholinyl)-6-(1-thianthrenyl)-. This chemical's molecular formula is C₂₁H₁₇NO₃S₂ and molecular weight is 395.49. What's more, its systematic name is 2-morpholin-4-yl-6-thianthren-1-yl-4H-pyran-4-one.

Physical properties of KU-55933 are: (1)ACD/LogP: 6.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.13; (4)ACD/LogD (pH 7.4): 6.13; (5)ACD/BCF (pH 5.5): 26889.34; (6)ACD/BCF (pH 7.4): 26889.52; (7)ACD/KOC (pH 5.5): 51555.79; (8)ACD/KOC (pH 7.4): 51556.13; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 89.37 Å²; (13)Index of Refraction: 1.714; (14)Molar Refractivity: 109.35 cm³; (15)Molar Volume: 278.5 cm³; (16)Polarizability: 43.35×10^-24cm³; (17)Surface Tension: 64.3 dyne/cm; (18)Density: 1.419 g/cm³; (19)Flash Point: 333.6 °C; (20)Enthalpy of Vaporization: 92.93 kJ/mol; (21)Boiling Point: 628 °C at 760 mmHg; (22)Vapour Pressure: 1.1E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\2\C=C(/O/C(N1CCOCC1)=C/2)c4c3Sc5c(Sc3ccc4)cccc5
(2)Std. InChI: InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
(3)Std. InChIKey: XRKYMMUGXMWDAO-UHFFFAOYSA-N