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| Name |
3-Keto fenretinide |
EINECS | N/A |
| CAS No. | 865536-65-8 | Density | 1.131 g/cm3 |
| PSA | 66.40000 | LogP | 6.11430 |
| Solubility | N/A | Melting Point |
233-235 C |
| Formula | C26H31NO3 | Boiling Point | 641.8 °C at 760 mmHg |
| Molecular Weight | 405.537 | Flash Point | 341.9 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4-Oxofenretinide; 4-Oxo-N-(4-hydroxyphenyl)retinamide |
3-Keto fenretinide Specification
The CAS register number of 3-Keto fenretinide is 865536-65-8. It also can be called as 4-Oxo-N-(4-hydroxyphenyl)retinamide and the systematic name about this chemical is 15-[(4-hydroxyphenyl)amino]-4-oxoretinal.
Physical properties about 3-Keto fenretinide are: (1)ACD/LogP: 5.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 3713.61; (6)ACD/BCF (pH 7.4): 3703.09; (7)ACD/KOC (pH 5.5): 12498.11; (8)ACD/KOC (pH 7.4): 12462.68; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 46.61Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 125.18 cm3; (15)Molar Volume: 358.4 cm3; (16)Surface Tension: 49 dyne/cm; (17)Density: 1.131 g/cm3; (18)Flash Point: 341.9 °C; (19)Enthalpy of Vaporization: 98.18 kJ/mol; (20)Boiling Point: 641.8 °C at 760 mmHg; (21)Vapour Pressure: 4.56E-17 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: O=C2\C(=C(\C=C\C(=C\C=C\C(=C\C(=O)Nc1ccc(O)cc1)C)C)C(C)(C)CC2)C
2.InChI: InChI=1/C26H31NO3/c1-18(9-14-23-20(3)24(29)15-16-26(23,4)5)7-6-8-19(2)17-25(30)27-21-10-12-22(28)13-11-21/h6-14,17,28H,15-16H2,1-5H3,(H,27,30)/b8-6+,14-9+,18-7+,19-17+
3.InChIKey: NZVOGZATHCUFRC-KFJFTADJBS
4.Std. InChI: InChI=1S/C26H31NO3/c1-18(9-14-23-20(3)24(29)15-16-26(23,4)5)7-6-8-19(2)17-25(30)27-21-10-12-22(28)13-11-21/h6-14,17,28H,15-16H2,1-5H3,(H,27,30)/b8-6+,14-9+,18-7+,19-17+
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