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1044664-24-5

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Basic Information
CAS No.: 1044664-24-5
Name: 3-O-Acetyl ezetimibe
Article Data: 2
Molecular Structure:
Molecular Structure of 1044664-24-5 (3-O-Acetyl ezetimibe)
Formula: C26H23F2NO4
Molecular Weight: 451.46
Synonyms: 2-Azetidinone, 3-[(3S)-3-(acetyloxy)-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-, (3R,4S)-;(1S)-3-[(4S,3R)-1-(4-Fluorophenyl)-4-(4-hydroxyphenyl)-2-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl acetate;
Density: 1.306 g/cm3
Boiling Point: 643.414 °C at 760 mmHg
Flash Point: 342.924 °C
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Specification

The CAS registry number of 3-O-Acetyl ezetimibe is 1044664-24-5. The systematic name is [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxo-azetidin-3-yl]propyl] acetate. In addition, the molecular formula is C26H23F2NO4 and the molecular weight is 451.46. What's more, it should be stored in a cool and dry place.

Physical properties about 3-O-Acetyl ezetimibel are: (1)ACD/LogP: 4.85; (2)ACD/LogD (pH 5.5): 4.853; (3)ACD/LogD (pH 7.4): 4.851; (4)ACD/BCF (pH 5.5): 2871.914; (5)ACD/BCF (pH 7.4): 2857.491; (6)ACD/KOC (pH 5.5): 10397.916; (7)ACD/KOC (pH 7.4): 10345.692; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 66.84 Å2; (12)Index of Refraction: 1.597; (13)Molar Refractivity: 117.78 cm3; (14)Molar Volume: 345.779 cm3; (15)Polarizability: 46.692 ×10-24cm3; (16)Surface Tension: 50.81 dyne/cm; (17)Density: 1.306 g/cm3; (18)Flash Point: 342.924 °C; (19)Enthalpy of Vaporization: 98.397 kJ/mol; (20)Boiling Point: 643.414 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(cc2)F)c3ccc(cc3)O)c4ccc(cc4)F
(2)InChI: InChI=1/C26H23F2NO4/c1-16(30)33-24(17-2-6-19(27)7-3-17)15-14-23-25(18-4-12-22(31)13-5-18)29(26(23)32)21-10-8-20(28)9-11-21/h2-13,23-25,31H,14-15H2,1H3/t23-,24+,25-/m1/s1
(3)InChIKey: HFQRXXWTCQBULQ-DSNGMDLFBX