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CAS No. : | 27538-09-6 | MDL No. : | MFCD03411593 |
Formula : | C7H10O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QJYOEDXNPLUUAR-UHFFFAOYSA-N |
M.W : | 142.15 | Pubchem ID : | 93111 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 36.03 |
TPSA : | 46.53 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) : | -6.37 cm/s |
Log Po/w (iLOGP) : | 1.74 |
Log Po/w (XLOGP3) : | 1.12 |
Log Po/w (WLOGP) : | 1.15 |
Log Po/w (MLOGP) : | -0.57 |
Log Po/w (SILICOS-IT) : | 1.08 |
Consensus Log Po/w : | 0.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.36 |
Solubility : | 6.19 mg/ml ; 0.0436 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.69 |
Solubility : | 2.9 mg/ml ; 0.0204 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.94 |
Solubility : | 16.4 mg/ml ; 0.116 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.4 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H227-H302 | 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 |
---|---|---|
2.6 g (63%) | (c) 5 g of the product obtained according to the preceding paragraph are dissolved in 40 ml of water and the solution is adjusted to pH 1 with 2-N sulphuric acid. After refluxing for 4 hours, the mixture is cooled down and extracted five times with 50 ml of methylene chloride each time. The methylene chloride phases are dried over sodium sulphate and concentrated to give 2.6 g (63%) of a mixture of 2-ethyl-4-hydroxy-5-methyl-3(2H)-furanone and 5-ethyl-4-hydroxy-2-methyl-3(2H)-furanone; MS: 142 (100%), 127, 114, 99, 85, 71, 57, 4; IR: 3250 (OH), 1690 (C=O), 1615 strong (C=C). |
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