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CAS No. : | 517-21-5 | MDL No. : | MFCD00007516 |
Formula : | C2H4Na2O8S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BXUKAXFDABMVND-UHFFFAOYSA-L |
M.W : | 266.16 | Pubchem ID : | 2723958 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 31.42 |
TPSA : | 171.62 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -10.08 cm/s |
Log Po/w (iLOGP) : | -19.99 |
Log Po/w (XLOGP3) : | -3.04 |
Log Po/w (WLOGP) : | -1.12 |
Log Po/w (MLOGP) : | -3.31 |
Log Po/w (SILICOS-IT) : | -2.23 |
Consensus Log Po/w : | -5.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.62 |
Solubility : | 1120.0 mg/ml ; 4.2 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.0 |
Solubility : | 266.0 mg/ml ; 0.999 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 2.46 |
Solubility : | 77500.0 mg/ml ; 291.0 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.32 |
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 |
---|---|---|
75% | Stage #1: at 60 - 75℃; for 1 h; Stage #2: With sodium hydroxide In water |
6-Methylquinoxaline; A solution of 3,4-diaminotoluene (Aldrich, 100 g, 0.82 mol) in 600 mL of hot water (temp. 70-75° C.) was added rapidly to a 60° C. slurry of glyoxal-sodium bisulfite adduct (Aldrich, 239.5 g, 0.9 mol, 1.1 eq) in 400 mL of water. The resulting dark-brown clear solution was heated at 60° C. for 1 hr, then 5 g (0.02 mol) of additional glyoxal adduct was added. The mixture was allowed to cool to r.t. and filtered through a paper filter. The filtrate was neutralized with 5 M aq. NaOH to pH 7.5-7.8 and then extracted with ether (4.x.400 mL). The extract was dried over Na2SO4 and concentrated on a rotary evaporator to afford 92 g of brown oil which was distilled in vacuum (bp. 100-102° C. at 10 mm Hg; Cavagnol, J. C.; Wiselogle, F. Y. J. Am. Chem. Soc. 1947, 69, 795; 86° C. at 1 mm Hg). Yield 89 g (75percent) as a pale-yellow oil. |
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