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CAS No. : | 875629-26-8 | MDL No. : | MFCD11520621 |
Formula : | C5H9NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OQTWISXQJKXTEM-UHFFFAOYSA-N |
M.W : | 115.13 | Pubchem ID : | 20653078 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 32.62 |
TPSA : | 40.54 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) : | 1.12 |
Log Po/w (XLOGP3) : | -2.71 |
Log Po/w (WLOGP) : | -0.75 |
Log Po/w (MLOGP) : | -0.38 |
Log Po/w (SILICOS-IT) : | -0.23 |
Consensus Log Po/w : | -0.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 1.22 |
Solubility : | 1910.0 mg/ml ; 16.6 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 2.41 |
Solubility : | 29600.0 mg/ml ; 257.0 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 0.48 |
Solubility : | 347.0 mg/ml ; 3.01 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
94% | With hydrogen In methanol; water | EXAMPLE IX 1-methyl-azetidine-3-carboxylic acid 200 mg azetidine-3-carboxylic acid are dissolved in 10 ml of methanol, combined with 165 μl of a 37percent solution of formaldehyde in water as well as 20 mg 10percent palladium on charcoal and hydrogenated at 4 bar until the hydrogen uptake has ended. Then the catalyst is eliminated by suction filtering, the solvent is eliminated in vacuo, the residue is taken up in methanol and toluene and the solvents are again eliminated in vacuo. Yield: 214 mg (94percent of theory) Mass spectrum (ESI+): m/z=116 [M+H]+ |
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