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CAS No. : | 33209-01-7 | MDL No. : | MFCD00058288 |
Formula : | C4H11ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LZQCOMULTLYITH-MUWMCQJSSA-N |
M.W : | 154.60 | Pubchem ID : | 45073228 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 35.08 |
TPSA : | 89.34 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) : | -7.61 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.51 |
Log Po/w (WLOGP) : | -1.02 |
Log Po/w (MLOGP) : | -1.24 |
Log Po/w (SILICOS-IT) : | -1.6 |
Consensus Log Po/w : | -0.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.35 |
Solubility : | 69.8 mg/ml ; 0.452 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.9 |
Solubility : | 19.5 mg/ml ; 0.126 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 1.03 |
Solubility : | 1660.0 mg/ml ; 10.7 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.8 |
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 |
---|---|---|
93.5% | Stage #1: With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 12 h; Stage #2: With hydrogenchloride In isopropyl alcohol; acetone at 0 - 5℃; |
N-Cbz-ThrNH2 (504 g, 2 mol) was dissolved in methanol, followed by addition of 10percent of Pd/C(50.4 g, 10 wt percent), and the resulting suspension was stirred at room temperature under hydrogen(1.0 MPa) for 12 h. Pd/C was filtered and the filtrate was evaporated in vacuum to furnish the crudeproduct as yellowish oily liquid, which was redissolved in 3 L of acetone, followed by slow addition ofa solution of HCl in iPrOH (500 mL) at 0–5 °C under stirring. The precipitated white solid was filteredand dried under high vacuum (45 °C, 0.1 MPa) to afford 1b 289 g (93.5percent yield). 1H-NMR (400 MHz,D2O) δ 4.15 (p, J = 6.1 Hz, 1H), 3.86 (d, J = 5.2 Hz, 1H), 1.25 (d, J = 6.5 Hz, 3H). 13C-NMR (101 MHz,D2O) δ170.25, 66.04, 58.40, 18.80. HRMS (ESI-TOF+) m/z ([M + H]+), calcd. for C4H11N2O2 + H+:119.0815, found 119.0817. |
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