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CAS No. : | 1000577-78-5 | MDL No. : | MFCD09878667 |
Formula : | C15H22N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WWOIZPTXNMBINN-UHFFFAOYSA-N |
M.W : | 262.35 | Pubchem ID : | 44630655 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.53 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 79.07 |
TPSA : | 41.57 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.27 cm/s |
Log Po/w (iLOGP) : | 3.0 |
Log Po/w (XLOGP3) : | 2.3 |
Log Po/w (WLOGP) : | 1.86 |
Log Po/w (MLOGP) : | 1.93 |
Log Po/w (SILICOS-IT) : | 1.86 |
Consensus Log Po/w : | 2.19 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.75 |
Solubility : | 0.463 mg/ml ; 0.00177 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.81 |
Solubility : | 0.406 mg/ml ; 0.00155 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.69 |
Solubility : | 0.0533 mg/ml ; 0.000203 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.51 |
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 |
---|---|---|
48% | Stage #1: With acetic acid; triethylamine In methanol at 24℃; for 0.5 h; Stage #2: With sodium cyanoborohydride In methanol at 24℃; for 12 h; |
A mixture of tert-butyl azetidin-3-ylcarbamate hydrochloride (200 mg, 0.96 mmol), benzaldehyde (203 mg, 1.92 mmol), triethylamine (0.133 mL, 0.96 mmol) and acetic acid (115 mg, 1.92 mmol) in methanol (10 mL) was stirred at 24 °C for 30 min. Then NaBH3CN (181 mg, 2.88 mmol) was added to the mixture. The resulting mixture was stirred at 24 °C for 12 h and concentrated under reduced pressure to give the crude product, which was purified by column to give tert-butyl 1-benzylazetidin-3-ylcarbamate (120 mg, 48percent yield). LCMS (m/z): 262.2 [M+H]+. |
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