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CAS No. : | 102624-96-4 | MDL No. : | MFCD06796562 |
Formula : | C4H8ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RNIZUCJGSDJAOQ-UHFFFAOYSA-N |
M.W : | 137.56 | Pubchem ID : | 13374356 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 34.68 |
TPSA : | 49.33 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) : | -8.83 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -2.38 |
Log Po/w (WLOGP) : | -0.29 |
Log Po/w (MLOGP) : | -0.38 |
Log Po/w (SILICOS-IT) : | -0.02 |
Consensus Log Po/w : | -0.61 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.87 |
Solubility : | 1030.0 mg/ml ; 7.46 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.88 |
Solubility : | 10500.0 mg/ml ; 76.3 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 0.17 |
Solubility : | 204.0 mg/ml ; 1.49 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-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 |
---|---|---|
58% | With triethylamine In dichloromethane at 20℃; for 18 h; | To a stirred solution of azetidine-3-carboxylic acid hydrochloride salt (1.Og, 7.27 mmol) in DCM (35 mL) is added di-tert-butyl dicarbonate (1.74 g, 8.0 mmol) followed by triethylamine (2.2 mL, 16 mmol). Stirring is continued at room temperature for 18 h.Solvent is removed under reduced pressure. The residue is redissolved in EtOAc (50 mL), washed with saturated aqueous potassium hydrogen sulphate (10 mL) followed by water (20 mL), dried (Na2SO4), filtered and concentrated under reduced pressure to afford 1.0 g (58percent) of l-(tert-butoxycarbonyl)azetidine-3-carboxylic acid. mJz = 146[M++H-tBu], 187 [M++H-tBu +MeCN]. |
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