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| CAS No.: | 503468-95-9 |
|---|---|
| Name: | KU57788(NU7441) |
| Molecular Structure: | |
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| Formula: | C25H19NO3S |
| Molecular Weight: | 413.49 |
| Synonyms: | NU 7441; 8-(4-Dibenzothienyl)-2-(4-morpholinyl)-4H-1-benzopyran-4-on |
| Density: | 1.376 g/cm3 |
| Melting Point: | 220-221 °C |
| Boiling Point: | 646.9 °C at 760 mmHg |
| Flash Point: | 345 °C |
| PSA: | 70.92000 |
| LogP: | 5.72950 |
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Specification
The KU 57788 is an organic compound with the formula C25H19NO3S. The systematic name of this chemical is 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one. With the CAS registry number 503468-95-9, it is also named as 4H-1-Benzopyran-4-one, 8-(dibenzo[b,d]thien-4-yl)-2-(4-morpholinyl)-.
Physical properties about KU 57788 are: (1)ACD/LogP: 5.98; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.98; (4)ACD/LogD (pH 7.4): 5.98; (5)ACD/BCF (pH 5.5): 20508.66; (6)ACD/BCF (pH 7.4): 20508.87; (7)ACD/KOC (pH 5.5): 42468.79; (8)ACD/KOC (pH 7.4): 42469.21; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 67.01 Å2; (12)Index of Refraction: 1.731; (13)Molar Refractivity: 120.08 cm3; (14)Molar Volume: 300.2 cm3; (15)Polarizability: 47.6×10-24cm3; (16)Surface Tension: 63 dyne/cm; (17)Density: 1.376 g/cm3; (18)Flash Point: 345 °C; (19)Enthalpy of Vaporization: 95.4 kJ/mol; (20)Boiling Point: 646.9 °C at 760 mmHg; (21)Vapour Pressure: 1.27E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\5c6cccc(c2cccc1c3c(sc12)cccc3)c6O/C(N4CCOCC4)=C/5
(2)InChI: InChI=1/C25H19NO3S/c27-21-15-23(26-11-13-28-14-12-26)29-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2
(3)InChIKey: JAMULYFATHSZJM-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C25H19NO3S/c27-21-15-23(26-11-13-28-14-12-26)29-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2
(5)Std. InChIKey: JAMULYFATHSZJM-UHFFFAOYSA-N