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CAS No. : | 1730-92-3 | MDL No. : | MFCD02262177 |
Formula : | C6H12O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IGIDLTISMCAULB-YFKPBYRVSA-N |
M.W : | 116.16 | Pubchem ID : | 642230 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 32.73 |
TPSA : | 37.3 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) : | -5.87 cm/s |
Log Po/w (iLOGP) : | 1.48 |
Log Po/w (XLOGP3) : | 1.6 |
Log Po/w (WLOGP) : | 1.51 |
Log Po/w (MLOGP) : | 1.27 |
Log Po/w (SILICOS-IT) : | 0.76 |
Consensus Log Po/w : | 1.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.37 |
Solubility : | 4.95 mg/ml ; 0.0426 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.99 |
Solubility : | 1.18 mg/ml ; 0.0101 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.83 |
Solubility : | 17.1 mg/ml ; 0.147 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.32 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
99% | With C38H36IrO2P; hydrogen; caesium carbonate; In butan-1-ol; at 65℃; under 2250.23 Torr; for 0.5h;Glovebox; Sealed tube; | General procedure: The catalyst (S) -2d (3.7 mg, 0.005 mmol) was weighed in a glove box,Beta-alkyl substituted-beta, gamma-unsaturated carboxylic acid 3 (0.5 mmol), cesium carbonate (82 mg, 0.25 mmol) was sealed in a reaction tube equipped with a stirrer. After removal, n-butanol (2 mL) was added via syringe, the inner tube was placed in a hydrogenation reactor,The operation was carried out by pressurization-deflation (3-5 times) to a hydrogen atmosphere, and finally, the hydrogen pressure was set to 0.3 MPa, and the stirring was stopped at 65C until the pressure was stopped. And then stop stirring, releaseHydrogen, the reaction system was steamed and concentrated, and the pH of the system was adjusted to pH 3 with 3N aqueous hydrochloric acid solution, extracted with ether (10 mL x 3)And the organic phase was washed with saturated brine and dried over anhydrous sodium sulfate. The desiccant was removed by suction filtration and distilled off to obtain the desired product 4,1H NMR was used to analyze the conversion rate, and all reactions were completely transformed. The obtained results are shown in Table 7. |
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