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CAS No. : | 1159599-99-1 | MDL No. : | MFCD11976178 |
Formula : | C7H11NO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KOUVDKDABFOPIG-UHFFFAOYSA-N |
M.W : | 189.17 | Pubchem ID : | 53308464 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.71 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 44.73 |
TPSA : | 95.86 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) : | -9.74 cm/s |
Log Po/w (iLOGP) : | 0.71 |
Log Po/w (XLOGP3) : | -3.22 |
Log Po/w (WLOGP) : | -1.62 |
Log Po/w (MLOGP) : | -1.43 |
Log Po/w (SILICOS-IT) : | 1.4 |
Consensus Log Po/w : | -0.83 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | 1.08 |
Solubility : | 2280.0 mg/ml ; 12.1 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.78 |
Solubility : | 11300.0 mg/ml ; 59.9 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.96 |
Solubility : | 20.7 mg/ml ; 0.109 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.66 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
51.1% | Stage #1: With magnesium In methanolSonication; Inert atmosphere Stage #2: for 0.0833333 h; Inert atmosphere |
To a solution of 9 (7.5 g, 29.6 mmol) in 500 mL MeOH, magnesium turnings (5.04 g, 207 mmol) were added and reaction mass was sonicated for 1 h. Then solvent was evaporated and 1 L of diethyl ether was added along with sodium sulphate decahydrate (4.21 g, 29.6 mmol) and stirred for 1 h at RT. The reaction mixture was filtered through celite and dried over anhyd. Na2SO4 and then oxalic acid (1.33 g, 14.80 mmol) dissolved in 2 mL EtOH added and stirred for 5 min to get oxalate salt of amine (10) (1.5 g). Yield: 51.1percent; off-white solid; 1H NMR (300 MHz, DMSO-d6) δ (ppm): 4.65 (s, 4H, 2CH2, spiro morpholine), 4.16 (s, 4H, 2CH2, spiro morpholine); LC-MS (ESI + ve) m/z 100.0 [M+H]+. |
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