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| CAS No.: | 925701-49-1 |
|---|---|
| Name: | KU-60019 |
| Molecular Structure: | |
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| Formula: | C30H33N3O5S |
| Molecular Weight: | 547.675 |
| Synonyms: | (2R,6S)-2,6-Dimethyl-N-[5-[6-(4-morpholinyl)-4-oxo-4H-pyran-2-yl]-9H-thioxanthen-2-yl]-4-morpholineacetamide; 2-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-N-{5-[6-(4-morpholinyl)-4-oxo-4H-pyran-2-yl]-9H-thioxanthen-2-yl}acetamide |
| Density: | 1.314g/cm3 |
| Boiling Point: | 786.6 °C at 760 mmHg |
| Flash Point: | 429.5 °C |
| PSA: | 109.55000 |
| LogP: | 4.32240 |
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Specification
The KU-60019, with CAS registry number 925701-49-1, has the systematic name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{5-[6-(morpholin-4-yl)-4-oxo-4H-pyran-2-yl]-9H-thioxanthen-2-yl}acetamide. Its molecular weight is 547.6651. And the chemical formula of this chemical formula of this chemical is C30H33N3O5S.
Physical properties of KU-60019: (1)ACD/LogP: 5.90; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.77; (4)ACD/LogD (pH 7.4): 5.89; (5)ACD/BCF (pH 5.5): 13275; (6)ACD/BCF (pH 7.4): 17763.46; (7)ACD/KOC (pH 5.5): 28600.41; (8)ACD/KOC (pH 7.4): 38270.6; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 96.85 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 151.12 cm3; (15)Molar Volume: 416.7 cm3; (16)Polarizability: 59.91×10-24cm3; (17)Surface Tension: 56.3 dyne/cm; (18)Density: 1.314 g/cm3; (19)Flash Point: 429.5 °C; (20)Enthalpy of Vaporization: 114.43 kJ/mol; (21)Boiling Point: 786.6 °C at 760 mmHg; (22)Vapour Pressure: 1.04E-24 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)c6cccc5c6Sc4c(cc(NC(=O)CN3C[C@@H](O[C@H](C)C3)C)cc4)C5
(2)InChI: InChI=1/C30H33N3O5S/c1-19-16-32(17-20(2)37-19)18-28(35)31-23-6-7-27-22(13-23)12-21-4-3-5-25(30(21)39-27)26-14-24(34)15-29(38-26)33-8-10-36-11-9-33/h3-7,13-15,19-20H,8-12,16-18H2,1-2H3,(H,31,35)/t19-,20+
(3)InChIKey: SCELLOWTHJGVIC-BGYRXZFFBY
(4)Std. InChI: InChI=1S/C30H33N3O5S/c1-19-16-32(17-20(2)37-19)18-28(35)31-23-6-7-27-22(13-23)12-21-4-3-5-25(30(21)39-27)26-14-24(34)15-29(38-26)33-8-10-36-11-9-33/h3-7,13-15,19-20H,8-12,16-18H2,1-2H3,(H,31,35)/t19-,20+
(5)Std. InChIKey: SCELLOWTHJGVIC-BGYRXZFFSA-N