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CAS No. : | 53292-89-0 | MDL No. : | MFCD01862293 |
Formula : | C12H21NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KXMRDHPZQHAXML-UHFFFAOYSA-N |
M.W : | 243.30 | Pubchem ID : | 2755996 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 63.97 |
TPSA : | 75.63 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) : | -6.56 cm/s |
Log Po/w (iLOGP) : | 2.21 |
Log Po/w (XLOGP3) : | 1.73 |
Log Po/w (WLOGP) : | 2.15 |
Log Po/w (MLOGP) : | 1.31 |
Log Po/w (SILICOS-IT) : | 0.83 |
Consensus Log Po/w : | 1.65 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.11 |
Solubility : | 1.9 mg/ml ; 0.00779 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.93 |
Solubility : | 0.283 mg/ml ; 0.00116 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.42 |
Solubility : | 9.29 mg/ml ; 0.0382 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.01 |
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 |
---|---|---|
Multi-step reaction with 5 steps 1.1: sodium bis(2-methoxyethoxy)aluminium dihydride / toluene / 4 h / 105 °C 1.2: 7 h / -10 - -5 °C 1.3: 16 h / 20 - 25 °C 2.1: sodium sulfite / ethanol; water / 24 h / 75 - 85 °C 3.1: pyridine; oxalyl dichloride / acetonitrile / 3 h / 5 - 10 °C 3.2: 0 - 10 °C 4.1: hydrogenchloride / water / 10 h / 95 - 98 °C 4.2: 30 h / 65 °C 5.1: pyrographite / ethanol / 78 - 80 °C |
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