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CAS No.: | 852148-49-3 |
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Name: | 2-Oxazolidinone,3-[(5S)-5-(4-fluorophenyl)-5-hydroxy-1-oxopentyl]-4-(phenylmethyl)-,(4S)- |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C21H22FNO4 |
Molecular Weight: | 371.408 |
Synonyms: | (4S)-4-Benzyl-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one; |
EINECS: | 209-631-8 |
Density: | 1.282 g/cm3 |
Boiling Point: | 574.5 °C at 760 mmHg |
Flash Point: | 301.2 °C |
PSA: | 66.84000 |
LogP: | 3.55740 |
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With the CAS registry number 852148-49-3, the systematic name of 2-Oxazolidinone,3-[(5S)-5-(4-fluorophenyl)-5-hydroxy-1-oxopentyl]-4-(phenylmethyl)-, (4S)- is (4S)-4-benzyl-3-[(5S)-5-(4-fluorophenyl)-5-hydroxy-pentanoyl]oxazolidin-2-one. The product's category is Ezetimibe Intermediate. In addition, its molecular formula is C21H22FNO4 and its molecular weight is 371.4.
The other characteristics of 2-Oxazolidinone,3-[(5S)-5-(4-fluorophenyl)-5-hydroxy-1-oxopentyl]-4-(phenylmethyl)-, (4S)- can be summarized as: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 23.97; (6)ACD/BCF (pH 7.4): 23.97; (7)ACD/KOC (pH 5.5): 338.21; (8)ACD/KOC (pH 7.4): 338.21; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 66.84 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 97.42 cm3; (15)Molar Volume: 289.5 cm3; (16)Polarizability: 38.62×10-24cm3; (17)Surface Tension: 54.2 dyne/cm; (18)Density: 1.282 g/cm3; (19)Flash Point: 301.2 °C; (20)Enthalpy of Vaporization: 90.54 kJ/mol; (21)Boiling Point: 574.5 °C at 760 mmHg; (22)Vapour Pressure: 4.89E-14 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1ccc(cc1)C[C@H]2COC(=O)N2C(=O)CCC[C@@H](c3ccc(cc3)F)O
(2)InChI: InChI=1/C21H22FNO4/c22-17-11-9-16(10-12-17)19(24)7-4-8-20(25)23-18(14-27-21(23)26)13-15-5-2-1-3-6-15/h1-3,5-6,9-12,18-19,24H,4,7-8,13-14H2/t18-,19-/m0/s1
(3)InChIKey: HHUXYEQQINYZFS-OALUTQOABS
(4)Std. InChI: InChI=1S/C21H22FNO4/c22-17-11-9-16(10-12-17)19(24)7-4-8-20(25)23-18(14-27-21(23)26)13-15-5-2-1-3-6-15/h1-3,5-6,9-12,18-19,24H,4,7-8,13-14H2/t18-,19-/m0/s1
(5)Std. InChIKey: HHUXYEQQINYZFS-OALUTQOASA-N