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CAS No. : | 5754-34-7 | MDL No. : | MFCD03701622 |
Formula : | C7H14O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YYEZYENJAMOWHW-UHFFFAOYSA-N |
M.W : | 146.18 | Pubchem ID : | 4219754 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 37.02 |
TPSA : | 38.69 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) : | -7.08 cm/s |
Log Po/w (iLOGP) : | 2.04 |
Log Po/w (XLOGP3) : | 0.16 |
Log Po/w (WLOGP) : | 0.52 |
Log Po/w (MLOGP) : | 0.09 |
Log Po/w (SILICOS-IT) : | 1.15 |
Consensus Log Po/w : | 0.79 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.72 |
Solubility : | 28.2 mg/ml ; 0.193 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.53 |
Solubility : | 43.2 mg/ml ; 0.295 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.94 |
Solubility : | 16.9 mg/ml ; 0.116 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.46 |
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 |
---|---|---|
80.3% | Stage #1: at 20℃; for 16 h; |
A mixture of 1,2,4-butanetriol (15 g, 141 mmol), acetone (100 mL, 1362 mmol) and p-toluenesulfonic acid monohydrate (700 mg, 3.68 mmol) was stirred for 16 hours at room temperature. Triethylamine (2 mL, 14.3 mmol) was added to the reaction mixture and concentrated. The resulting residue was purified by silica gel column chromatography (silica gel, elution solvent: heptane/ethyl acetate = 1/0 --> 1/1-1/3 gradient) to obtain the target compound (16.55 g, yield: 80.3percent) as a colorless oily substance. 1H-NMR (400 MHz, CDCl3) δppm: 1.37 (3H,s), 1.43 (3H,s), 1.79-1.86 (2H,m), 2.18-2.24 (1 H,br), 3.60 (1 H,dd,J=7, 8 Hz), 3.76-3.86 (2H,m), 4.10 (1 H,dd,J= 6, 8 Hz), 4.23-4.32 (1 H,m) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With magnesium sulfate In methanol; water; acetone | EXAMPLE 4 4-(2-Hydroxyethyl)-2,2-dimethyl-1,3-dioxolane Butane-1,2,4-triol (5.0 g, 47 mmol) was dissolved in MeOH (5 ml). Acetone (20 ml), MgSO4 (ca. 500 mg), and para-toluene sulfonic acid (p-TsOH) (catalytic amount) were added, and the mixture was allowed to stir for 5 days at room temperature. The mixture was filtered and the filtrate concentrated under reduced pressure. Methylene chloride (CH2 Cl2) (20 ml) and water (20 ml) were added, the layers were separated, and the organic layer was washed with water (2*20 ml). The organic layer was dried (MgSO4), filtered, and the filtrate concentrated under reduced pressure to afford the product as a clear oil (5.15 g, 75percent): 1 H NMR (CDCl3) 4.23(dt, 1H, J=6.86 Hz), 4.04(t, 1H, J=6.06 Hz), 3.72(m, 2H), 3.54(t, 1H, J=7.72 Hz), 2.55(broad s, 1H), 1.77(dt, 2H, J=6.67 Hz), 1.34(d, 6H, J=15.68 Hz)ppm; IR (neat) 3420, 2980, 2930, 2870, 1710, 1455, 1370, 1250, 1215, 1155, 1055, 855, 732 cm-1. |
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