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CAS No. : | 34338-96-0 | MDL No. : | MFCD00082583 |
Formula : | C6H14O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OHMBHFSEKCCCBW-WDSKDSINSA-N |
M.W : | 118.17 | Pubchem ID : | 6950288 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 33.28 |
TPSA : | 40.46 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) : | -6.71 cm/s |
Log Po/w (iLOGP) : | 1.8 |
Log Po/w (XLOGP3) : | 0.44 |
Log Po/w (WLOGP) : | 0.53 |
Log Po/w (MLOGP) : | 0.61 |
Log Po/w (SILICOS-IT) : | 0.43 |
Consensus Log Po/w : | 0.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.65 |
Solubility : | 26.3 mg/ml ; 0.223 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.86 |
Solubility : | 16.4 mg/ml ; 0.139 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.36 |
Solubility : | 51.7 mg/ml ; 0.438 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.07 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
With triethylamine; In dichloromethane; at -20 - 0℃;Inert atmosphere; | General procedure: MsCl (7.83 mL, 101 mmol, 4.0 equiv) was added dropwise to a solnof diol 5 (3.00 g, 25.3 mmol, 1.0 equiv) and Et3N (21.2 mL, 152 mmol, 6.0 equiv) in CH2Cl2 (50 mL) at -20 C. The soln was thenallowed to warm to 0 C over 1 h before the reaction was quenchedwith 1 M aq HCl (100 mL). The mixture was extracted with CH2Cl2(3 × 100 mL), and the organic layers were combined, washed withbrine (100 mL), dried (MgSO4), filtered, and concentrated to givethe desired bismesylated intermediate as a viscous oil that was used immediately without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
REFERENCE EXAMPLE 1 Preparation of (2S,5S)-5-alkoxy-2-hexanols 2,5-Hexanedione was subjected to reduction by a baker's yeast in accordance with the method described in a literature [J. K. Lieser, Syn. Commun., 13, 765 (1983)] to obtain (2S,5S)-2,5-hexanediol. |