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CAS No. : | 29520-88-5 | MDL No. : | MFCD19217055 |
Formula : | C6H9NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IRSLHFZTRANCOL-UHFFFAOYSA-N |
M.W : | 127.14 | Pubchem ID : | 20204020 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 35.96 |
TPSA : | 46.17 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) : | -7.4 cm/s |
Log Po/w (iLOGP) : | 0.87 |
Log Po/w (XLOGP3) : | -0.45 |
Log Po/w (WLOGP) : | -0.53 |
Log Po/w (MLOGP) : | -0.51 |
Log Po/w (SILICOS-IT) : | 1.18 |
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) : | -0.34 |
Solubility : | 57.5 mg/ml ; 0.452 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.05 |
Solubility : | 112.0 mg/ml ; 0.883 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.34 |
Solubility : | 5.87 mg/ml ; 0.0461 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.18 |
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: |
* 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 |
---|---|---|
100% | With hydrogenchloride; water In acetone at 25℃; for 12 h; | Example 2Azepane-2,4-dione A solution of 10percent aqueous HCl (17 mL) was added to an acetone solution (70 mL) of the 4-ethoxy-6,7-dihydro-1H-azepin-2(5H)-one (2.5 g, 16 mmol) from Example 1 at 25° C. The reaction mixture was stirred for 12 hours. The acetone was removed in vacuo, and the resulting mixture was extracted with CH2Cl2 (10.x.15 mL). The combined organic extracts were dried (Na2SO4), filtered, and concentrated in vacuo to afforded the crude product as a yellow solid. Purification by flash column chromatography (silica, 10percent MeOH/EtOAc) afforded azepane-2,4-dione (2.03 g, 100percent) as a white solid: 1H NMR (400 MHz, CDCl3) d 7.55 (s, NH), 3.47 (s, 2H), 3.40 (m,), 2.59 (t, J=6.8 Hz, 2H), 1.96 (m, 2H); 13C NMR (100 MHz, CDCl3) d 202.5, 169.5, 51.9, 43.2, 40.8, 27.6; IR (KBr) nmax 3213, 3105, 2942, 1702, 1671, 1482, 1412, 1348 cm-1; HRMS (ESI) m/z calcd for C6H9NO2Na: 150.0525; found: 150.0507. |
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