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CAS No. : | 79323-24-3 | MDL No. : | MFCD14708235 |
Formula : | C4H10ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BNTZPYZTYZBPSC-UHFFFAOYSA-N |
M.W : | 139.58 | Pubchem ID : | 12751542 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 35.16 |
TPSA : | 41.49 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) : | -7.36 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.3 |
Log Po/w (WLOGP) : | -0.65 |
Log Po/w (MLOGP) : | -0.64 |
Log Po/w (SILICOS-IT) : | 0.25 |
Consensus Log Po/w : | -0.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.52 |
Solubility : | 42.5 mg/ml ; 0.305 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.11 |
Solubility : | 108.0 mg/ml ; 0.774 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.1 |
Solubility : | 175.0 mg/ml ; 1.25 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.27 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
3.45 g | With N-ethyl-N,N-diisopropylamine; In ethyl acetate;Inert atmosphere; Reflux; | To the suspension of <strong>[79323-24-3]rnorpholin-2-ol hydrochloride</strong> (2.00 g, 14.3 mmol) in ethyl acetate (80 mL) was added (Boc)20 (4.65 g, 21.5 mmol) and DIPEA (5.53 g, 42.9 mmol). The resulting mixture was refluxed overnight under N2. Water (50 mL) was added and the reaction was stirred at room temperature for 10 mm. The aqueous layer was extracted with ethyl acetate(50 mLx2). The combined organic layers were washed with brine (30 mLx2), then dried over anhydrous Na2SO4, filtered and concentrated to give the title compound D315 (3.45 g) as a light yellow solid.1H NMR (300 MHz, CHLOROFORM-d): 54.91-4.87 (m, 1H), 4.03-3.96 (m, 1H), 3.68 (dd, J13.2, 2.4 Hz, 1H), 3.62-3.45 (m, 2H), 3.36-3.28(m, 1H), 3.18(dd, J- 13.2 and 5.4 Hz, IH),2.99 (d, J = 5.4 Hz, 1 H), 1.47 (s, 9H). |
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