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CAS No. : | 1472802-56-4 | MDL No. : | MFCD30067574 |
Formula : | C9H17ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BBIQRJIBVXQRPR-SQQVDAMQSA-N |
M.W : | 220.70 | Pubchem ID : | 119081595 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 65.15 |
TPSA : | 43.78 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) : | -8.77 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -1.58 |
Log Po/w (WLOGP) : | -0.09 |
Log Po/w (MLOGP) : | 0.35 |
Log Po/w (SILICOS-IT) : | 0.07 |
Consensus Log Po/w : | -0.25 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.01 |
Solubility : | 213.0 mg/ml ; 0.966 mol/l |
Class : | Very soluble |
Log S (Ali) : | 1.17 |
Solubility : | 3260.0 mg/ml ; 14.8 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 0.08 |
Solubility : | 267.0 mg/ml ; 1.21 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.48 |
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 |
---|---|---|
With hydrogenchloride In water for 1.66667h; Reflux; | 5.11 General procedure: To (E)-tert-butyl 4-morpholino-2-butenoate (B14, 179 mg), 1.0 mol/L aqueous hydrochloric acid (4 mL) was added at room temperature, and the mixture was stirred for 1 hour and 40 minutes under reflux by heating. The reaction mixture was cooled to room temperature, and then toluene was added to the mixture, and the solvent was evaporated under reduced pressure. To the obtained residue, ethyl acetate was added. The solid matter was taken by filtration, washed with chloroform, and then dried under reduced pressure to obtain (E)-4-morpholino-2-butenoic acid (B15) hydrochloride (134 mg). [0697] 1H-NMR (DMSO-d6) δ: 6.89-6.84 (1H, m), 6.18 (1H, d, J=15.9 Hz), 3.94-3.92 (4H, m), 3.16-2.92 (2H, m), 2.58-2.44 (4H, m) |
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