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CAS No. : | 1173206-71-7 | MDL No. : | MFCD11101335 |
Formula : | C9H19ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XJTMMJUCRQWXCE-UHFFFAOYSA-N |
M.W : | 222.71 | Pubchem ID : | 45072199 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.89 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 61.46 |
TPSA : | 55.56 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.95 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.0 |
Log Po/w (WLOGP) : | 1.23 |
Log Po/w (MLOGP) : | 0.86 |
Log Po/w (SILICOS-IT) : | 0.12 |
Consensus Log Po/w : | 0.64 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.59 |
Solubility : | 5.77 mg/ml ; 0.0259 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.76 |
Solubility : | 3.91 mg/ml ; 0.0176 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.76 |
Solubility : | 38.4 mg/ml ; 0.173 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.19 |
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 |
---|---|---|
18 g | With hydrogenchloride In ethanol; water | To a solution of l-Boc-3-(aminomethyl)-azetidine (15.5 g, 82.9 mmol) in EtOH (250 mL) was slowly added aq. HCl (1.0 M, 83 mL). The solvent was removed in vacuo at 38 °C, providing the hydrochloride salt of the amine as a white solid (18.0 g). |
18 g | With hydrogenchloride In ethanol; water | To a solution of l-Boc-3-(aminomethyl)-azetidine (15.5 g, 82.9 mmol) in EtOH (250 mL) was slowly added aq. HC1 (1.0 M, 83 mL). The solvent was removed in vacuo at 38 °C, providing the hydrochloride salt of the amine as a white solid (18.0 g). |
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