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CAS No. : | 1228634-93-2 | MDL No. : | MFCD19227872 |
Formula : | C5H8FNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IETFKCHBHKSILW-UHFFFAOYSA-N |
M.W : | 133.12 | Pubchem ID : | 55300604 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 32.61 |
TPSA : | 49.33 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.93 cm/s |
Log Po/w (iLOGP) : | 0.73 |
Log Po/w (XLOGP3) : | -2.56 |
Log Po/w (WLOGP) : | -0.19 |
Log Po/w (MLOGP) : | -0.19 |
Log Po/w (SILICOS-IT) : | 0.62 |
Consensus Log Po/w : | -0.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 1.01 |
Solubility : | 1370.0 mg/ml ; 10.3 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 2.07 |
Solubility : | 15600.0 mg/ml ; 117.0 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.65 |
Solubility : | 29.9 mg/ml ; 0.225 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.95 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With sodium carbonate In 1,4-dioxane; water at 20℃; for 48 h; | Boc2O (0.44 g, 2.01 mmol) was added to a solution of 3-fluoro-β-proline (1) (0.25 g, 1.90 mmol) and Na2CO3 (1 g) in 1,4-dioxane-H2O (70 mL, 1/1, v/v). After being stirred at this temperature for 30 min, the reaction mixture was stirred for an additional 48 h at room temperature. H2O (500 mL) was added and the mixture was extracted with Et2O (2 .x. 50 mL). The aqueous phase was acidified with dilute HCl to pH 3 and extracted with EtOAc (3 .x. 100 mL). After being dried (MgSO4) the solvent was evaporated to afford Boc-1 (0.31 g, 1.35 mmol, 71percent yield) as a white solid. Mp = 140-142 °C. 1H NMR (500 MHz; CDCl3; Me4Si), δ: 1.48 (9H, m, C(CH3)3), 2.45 (2H, m, 4-CH2), 3.57 (1H, m, NCHH), 3.81 (3H, m, NCHH + NCH2). 13C NMR (125 MHz; DMSO-d6; Me4Si; 2 conformers are present), δ: 28.55 (s, C(CH3)3, Boc), 34.55, 35.41 (2 d, 2JCF = 22.5 Hz, 4-CH2), 44.52, 44.78 (2 s, 5-CH2), 55.05, 55.07 (2 d, 2JCF = 23.8 Hz, 2-CH2), 79.49 (s, C(CH3)3, Boc), 98.35, 99.55 (2 d, 1JCF = 186.3 Hz, 3-CF), 153.69, 153.83 (2 s, NCO), 170.18 (d, 2JCF = 21.3 Hz, CO2H). 19F NMR (477 MHz; DMSO-d6; Me4Si; 2 conformers are present), δ: -155.61, -156.11 (2 m, F). LC-MS: 233 (M+). |