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CAS No. : | 38952-61-3 | MDL No. : | MFCD02859873 |
Formula : | C7H14N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KFCXHZRPFJLAND-UHFFFAOYSA-N |
M.W : | 158.20 | Pubchem ID : | 3411496 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.86 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.03 |
TPSA : | 32.78 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) : | -7.72 cm/s |
Log Po/w (iLOGP) : | 1.94 |
Log Po/w (XLOGP3) : | -0.64 |
Log Po/w (WLOGP) : | -0.38 |
Log Po/w (MLOGP) : | -0.09 |
Log Po/w (SILICOS-IT) : | -0.27 |
Consensus Log Po/w : | 0.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.29 |
Solubility : | 82.0 mg/ml ; 0.518 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.42 |
Solubility : | 420.0 mg/ml ; 2.66 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.11 |
Solubility : | 122.0 mg/ml ; 0.771 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.84 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
93% | With sodium hydroxide In dichloromethane at 20℃; for 3.16667 h; | Morpholine (0.5 mol) was dissolved in DCM (300 mL) and 10percent NaOH (300 mL). Dimethylcarbamoyl chloride (0.6 mol) in 200 mL of DCM was then added over 10 min. When the addition was completed, the mixture was stirred for 3 h at r.t. The organic layer was collected, and the aqueous layer was washed with DCM (100 mL). The combined DCM solution was washed with a saturated solution of NaCl (2 × 100 mL). Finally, the organic solvent was dried over anhydrous MgSO4 and filtered. The solvent was then removed under reduced pressure to give an oily residue. The product was distilled and collected at bp 127–129 °C as colorless oil in 93percent yield. 1H-NMR (CDCl3): δ 2.72 (s, 6H, 2CH3), 3.08–3.11 (m, 4H, 2CH2), 3.54–3.57 (m, 4H, 2CH2) ppm. 13C-NMR (CDCl3): δ 38.0, 47.1, 66.3, 164.3 ppm |
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