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CAS No. : | 245124-18-9 | MDL No. : | N/A |
Formula : | C6H6O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WCLKACFLUOXLDN-UHFFFAOYSA-N |
M.W : | 142.11 | Pubchem ID : | 15882750 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 31.01 |
TPSA : | 63.6 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) : | -7.22 cm/s |
Log Po/w (iLOGP) : | 0.71 |
Log Po/w (XLOGP3) : | -0.08 |
Log Po/w (WLOGP) : | -0.62 |
Log Po/w (MLOGP) : | -0.24 |
Log Po/w (SILICOS-IT) : | 0.76 |
Consensus Log Po/w : | 0.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.6 |
Solubility : | 35.3 mg/ml ; 0.248 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.8 |
Solubility : | 22.3 mg/ml ; 0.157 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.67 |
Solubility : | 30.5 mg/ml ; 0.214 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.43 |
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 |
---|---|---|
26% | Stage #1: at 20℃; for 12 h; Stage #2: With hydrogenchloride In water |
2-Hydroxymethyl-3-methylmaleic anhydride To 2-bromomethyl-3-methylmaleic anhydride (1.25 g, 6.10 mmol) was added 5 M aqueous sodium hydroxide solution (4 mL) at room temperature, and the mixture was stirred for 12 h. The reaction mixture was adjusted to pH 1 with 5 M hydrochloric acid (5 mL), added with sodium chloride and extracted three times with ethyl acetate. The combined organic layer was concentrated under reduced pressure, and the residue thus obtained was subjected to silica gel column chromatography (hexane-ethyl acetate 2:1) to give 227 mg of the title compound as oil (yield: 26percent). 1H NMR (CDCl3) δ 2.21 (t, J=1.1 Hz, 3H), 4.63 (q, J=1.1 Hz, 2H). |
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