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CAS No. : | 17347-61-4 | MDL No. : | MFCD00022608 |
Formula : | C6H8O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ACJPFLIEHGFXGP-UHFFFAOYSA-N |
M.W : | 128.13 | Pubchem ID : | 87067 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 30.07 |
TPSA : | 43.37 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) : | -6.75 cm/s |
Log Po/w (iLOGP) : | 1.16 |
Log Po/w (XLOGP3) : | 0.47 |
Log Po/w (WLOGP) : | 0.49 |
Log Po/w (MLOGP) : | 0.3 |
Log Po/w (SILICOS-IT) : | 1.37 |
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) : | -0.93 |
Solubility : | 15.0 mg/ml ; 0.117 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.95 |
Solubility : | 14.4 mg/ml ; 0.112 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.23 |
Solubility : | 7.53 mg/ml ; 0.0587 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.36 |
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 |
---|---|---|
58% | With [(5,10,15,20-tetramesitylporphyrin)Al(THF)2][Co(CO)4] In neat (no solvent) at 70 - 100℃; for 1.5 h; | This example describes experiments in which isobutylene oxide or α-butylene oxide were reacted with carbon monoxide in neat epoxide or toluene in the presence of two different catalysts. Table 5 reports the catalyst loading (expressed as molar ratio of epoxide to catalyst) and anhydride yield for each catalyst/solvent combination. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With acetic anhydride In toluene at 130℃; for 3 h; | Example 1; [0081] A suspension of 219 g (1.5 mol) of 2,2-dimethylsuccinic acid in 220 mL of toluene is heated to 1300C (oil bath) and 168.4 g (1.65 mol5 1.10 eq.) of acetic anhydride is added drop-wise over 1.5 h. During the addition the suspension becomes a solution. After all the anhydride is added, the solution is stirred for further 1.5 h at 1300C in oil bath. Toluene is removed by distillation. Addition of 250 mL of toluene and repeated distillation will remove residual acetic acid and acetic anhydride. Yield: 178 g (93 percent) slightly yellowish oil which crystallizes upon standing. Purity by NMR: 97 percent, traces of toluene, acetic acid, acetic anhydride |
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