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CAS No. : | 254881-77-1 | MDL No. : | MFCD08704545 |
Formula : | C11H20N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IOLQYMRFIIVPMQ-JGVFFNPUSA-N |
M.W : | 244.29 | Pubchem ID : | 1519499 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.82 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 65.39 |
TPSA : | 81.86 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) : | -7.56 cm/s |
Log Po/w (iLOGP) : | 2.51 |
Log Po/w (XLOGP3) : | 0.32 |
Log Po/w (WLOGP) : | 0.12 |
Log Po/w (MLOGP) : | 0.22 |
Log Po/w (SILICOS-IT) : | -0.34 |
Consensus Log Po/w : | 0.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.23 |
Solubility : | 14.5 mg/ml ; 0.0594 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.6 |
Solubility : | 6.1 mg/ml ; 0.025 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.49 |
Solubility : | 79.4 mg/ml ; 0.325 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.3 |
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 |
---|---|---|
89% | With palladium on activated charcoal; hydrogen In methanol at 20℃; for 15 h; | (2R, 4S) -1-tert-Butyl 2-methyl 4-azidopyrrolidine-1, 2-dicarboxylate (150 mg, 0.390 mmol) and Pd/C (150 mg, 0.390 mmol) were added into methanol (150 mg, 0.390 mmol) , the system was exchanged with H2 for 2 times, and then stirred at rt for 15 h. The reaction mixture was concentrated to give the title compound as gray oil (643 mg, 89)1H NMR (600 MHz, CD3OD) : δ ppm 4.38-4.41 (m, 1H) , 3.74-3.75 (m, 3H) , 3.64-3.69 (m, 1H) , 3.58-3.61 (m, 1H) , 3.16-3.21 (m, 1H) , 2.08-2.13 (m, 2H) , 1.42-1.48 (m, 9H) and MS-ESI: m/z 145.20 [M+H-100] +. |
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