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CAS No. : | 65976-77-4 | MDL No. : | MFCD11111879 |
Formula : | C12H16O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LPMABDMACJOZAT-UHFFFAOYSA-N |
M.W : | 224.25 | Pubchem ID : | 11831071 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.42 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 60.1 |
TPSA : | 44.76 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.23 cm/s |
Log Po/w (iLOGP) : | 2.93 |
Log Po/w (XLOGP3) : | 2.02 |
Log Po/w (WLOGP) : | 1.81 |
Log Po/w (MLOGP) : | 1.66 |
Log Po/w (SILICOS-IT) : | 2.5 |
Consensus Log Po/w : | 2.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.38 |
Solubility : | 0.925 mg/ml ; 0.00413 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.59 |
Solubility : | 0.58 mg/ml ; 0.00259 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.55 |
Solubility : | 0.0638 mg/ml ; 0.000284 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.03 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H227-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 |
---|---|---|
100% | at 85℃; for 16 h; | Step 1: Intermediate 2 [00718j To a mixture of Intermediate 1 (1.35 g, 6.88 mmol) in EtOH was added cone. H2S04 (4 drops). The reaction mixture was heated at 85 °C for 16 h after which it was cooled to ambient temperature and concentrated. The resultant residue was diluted with water (20 mL) and extracted with DCM (25 mL x 3). The combined organic layers were washed with brine (50 mL), dried over Na2SO4 and concentrated to afford the title compound (2.85 g, 100percent) as a yellow solid. |
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