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| CAS No.: | 154590-42-8 |
|---|---|
| Name: | 4-[4-[5-(Aminomethyl)-2-oxo-3-oxazolidinyl]-2-fluorophenyl]-1-piperazinecarboxylic acid tert-butyl ester |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C19H27FN4O4 |
| Molecular Weight: | 394.446 |
| Synonyms: | 4-[4-[5-(Aminomethyl)-2-oxo-3-oxazolidinyl]-2-fluorophenyl]-1-piperazinecarboxylic acid tert-butyl ester;1-Piperazinecarboxylic acid, 4-[4-[5-(aminomethyl)-2-oxo-3-oxazolidinyl]-2-fluorophenyl]-, 1,1-dimethylethyl ester |
| Density: | 1.268 g/cm3 |
| Boiling Point: | 542.6 °C at 760 mmHg |
| Flash Point: | 281.9 °C |
| PSA: | 88.34000 |
| LogP: | 2.93490 |
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Specification
The cas register number of 4-[4-[5-(Aminomethyl)-2-oxo-3-oxazolidinyl]-2-fluorophenyl]-1-piperazinecarboxylic acid tert-butyl ester is 154590-42-8. The Systematic name about this chemical is tert-butyl 4-{4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl}piperazine-1-carboxylate.
Physical properties about 4-[4-[5-(Aminomethyl)-2-oxo-3-oxazolidinyl]-2-fluorophenyl]-1-piperazinecarboxylic acid tert-butyl ester are: (1)ACD/LogP: 1.59; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 4.29; (6)#H bond acceptors: 8; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 6; (9)Polar Surface Area: 88.34Å2; (10)Index of Refraction: 1.558; (11)Molar Refractivity: 100.39 cm3; (12)Molar Volume: 310.9 cm3; (13)Polarizability: 39.79x10-24cm3; (14)Surface Tension: 49.5 dyne/cm; (15)Enthalpy of Vaporization: 82.07 kJ/mol; (16)Vapour Pressure: 7.81E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: NCC3CN(c1cc(F)c(cc1)N2CCN(CC2)C(=O)OC(C)(C)C)C(=O)O3
(2)InChI: InChI=1/C19H27FN4O4/c1-19(2,3)28-17(25)23-8-6-22(7-9-23)16-5-4-13(10-15(16)20)24-12-14(11-21)27-18(24)26/h4-5,10,14H,6-9,11-12,21H2,1-3H3
(3)InChIKey: PCEMTBKNDSHYGA-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C19H27FN4O4/c1-19(2,3)28-17(25)23-8-6-22(7-9-23)16-5-4-13(10-15(16)20)24-12-14(11-21)27-18(24)26/h4-5,10,14H,6-9,11-12,21H2,1-3H3
(5)Std. InChIKey: PCEMTBKNDSHYGA-UHFFFAOYSA-N