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CAS No. : | 234081-94-8 | MDL No. : | MFCD28505597 |
Formula : | C12H22O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BONUHUQZCZQQEN-UHFFFAOYSA-N |
M.W : | 230.30 | Pubchem ID : | 21464879 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 62.89 |
TPSA : | 63.6 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) : | -6.05 cm/s |
Log Po/w (iLOGP) : | 2.59 |
Log Po/w (XLOGP3) : | 2.33 |
Log Po/w (WLOGP) : | 2.75 |
Log Po/w (MLOGP) : | 2.13 |
Log Po/w (SILICOS-IT) : | 2.38 |
Consensus Log Po/w : | 2.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.14 |
Solubility : | 1.66 mg/ml ; 0.00721 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.3 |
Solubility : | 0.114 mg/ml ; 0.000496 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.59 |
Solubility : | 0.592 mg/ml ; 0.00257 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.14 |
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 |
---|---|---|
31% | With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 5 h; | Octanedioic acid (1.00 g, 5.75 mmol), 2-methyl-2-propanol (6.9 mL, 71.8 mmol), EDCI (1.1 g, 5.74 mmol) and DMAP (0.7 g, 5.74 mmol) were dissolved in DCM (6.8 mL). The reaction was stirred at room temperature for 5 hours. The reaction mixture was diluted with diethyl ether (60 mL) and washed with 0.01 N HCI (50 mL) and water (50 mL). The organic phase was then dried over MgS04 and the solvent was removed in vacuo. The crude product was purified by flash column chromatography with 1 : 1 EtOAc: Petrol to give 8-(fe f-butoxy)-8- oxooctanoic acid (0.41 g, 1.77 mmol, 31percent) as colourless oil. 1H NMR (400 MHz, DMSO-d6) δ ppm 11.94 (br s, 1 H), 2.18 (dd, J = 14.6, 7.3 Hz, 4H), 1.54-1.42 (m, 4H), 1.40 (s, 9H), 1.34-1.20 (m, 4H) |
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