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CAS No. : | 80-69-3 | MDL No. : | MFCD00004237 |
Formula : | C3H4O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ROBFUDYVXSDBQM-UHFFFAOYSA-N |
M.W : | 120.06 | Pubchem ID : | 45 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 21.24 |
TPSA : | 94.83 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.79 cm/s |
Log Po/w (iLOGP) : | -0.21 |
Log Po/w (XLOGP3) : | -1.07 |
Log Po/w (WLOGP) : | -1.48 |
Log Po/w (MLOGP) : | -1.82 |
Log Po/w (SILICOS-IT) : | -1.47 |
Consensus Log Po/w : | -1.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | 0.22 |
Solubility : | 200.0 mg/ml ; 1.67 mol/l |
Class : | Highly soluble |
Log S (Ali) : | -0.43 |
Solubility : | 44.4 mg/ml ; 0.37 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 1.95 |
Solubility : | 10700.0 mg/ml ; 88.7 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.31 |
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 |
---|---|---|
72.4% | With oxygen; In water; at 25℃; for 5h; | 50 mL of 300 mmol/L glycerin aqueous solution and Pt-based catalyst (glycerol/Pt molar ratio of 100) were added to the reactor, stirred, and O2 (10 mL/min) was passed at room temperature (25 C) for oxidation for 5 hours. . After the catalyst was separated by centrifugation, the supernatant was quantitatively analyzed. The conversion of glycerol was 94.2%, and the yield of propanol was 72.4%. |
58.5% | With oxygen; In water; at 60℃; for 6h; | Add 50 mL of a 300 mmol / L glycerol aqueous solution and a certain amount of Pt-based catalyst (the molar ratio of glycerol / Pt is 1000) to the reactor, stir, and pass O2 (50 mL / min) at room temperature (60 C) for oxidation reaction for 6 hours.After the catalyst was separated by centrifugation, the supernatant was subjected to quantitative analysis. The glycerol conversion was 92.3%, and the yield of Tartronic acid was 58.5%. |
With oxygen; sodium hydroxide; In water; at 80℃; under 2250.23 Torr; for 9h;Green chemistry; | The reaction vessel was a 10 ml polytetrafluoroethylene lined autoclave,0.23 g Glycerol, 0.8 g Na0H,7.62 mg of water was added to the kettle,0.35 g Pt / H0 (Pt2 wt%) as a catalyst,After the program is warmed to 80 C,Add 0.3MPaoxygen,Reaction for 9 hours,During the reaction, oxygen is continuously added,Ensure that the reaction is carried out at constant temperature and pressure. The reaction product was centrifuged and the supernatant was removed and analyzed by HPLC. The results are shown in Table 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Examples of suitable alpha hydroxy acids include but are not limited to: ... alpha hydroxyoctadecanoic acid alpha hydroxyoctaeicosanoic acid; dihydroxybutanedioic acid (tartaric acid) 2-hydroxybutanedioic acid (malic acid) 2-hydroxy propanedioic acid 2-hydroxy hexanedioic acid 2-hydroxy octanedioic acid 2-hydroxy decanedioic acid ... | ||
Particularly preferred are the esters of the following hydroxyacids: ... gamma-hydroxybutyric acid alpha-hydroxyisocaproic acid alpha-hydroxyisovaleric acid malic acid, and tartronic acid. | ||
Particularly preferred are the esters of the following hydroxyacids: ... alpha - hydroxyisovalenic acid malic acid, and tartronic acid. |
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