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CAS No. : | 1413945-87-5 | MDL No. : | MFCD28139076 |
Formula : | C4H11NO4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XALXJVVARIGVBA-UHFFFAOYSA-N |
M.W : | 169.20 | Pubchem ID : | 73554240 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 37.97 |
TPSA : | 97.05 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) : | -7.8 cm/s |
Log Po/w (iLOGP) : | 0.13 |
Log Po/w (XLOGP3) : | -0.66 |
Log Po/w (WLOGP) : | 0.29 |
Log Po/w (MLOGP) : | -1.78 |
Log Po/w (SILICOS-IT) : | -0.33 |
Consensus Log Po/w : | -0.47 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -0.34 |
Solubility : | 77.1 mg/ml ; 0.456 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.9 |
Solubility : | 21.1 mg/ml ; 0.125 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.24 |
Solubility : | 97.4 mg/ml ; 0.575 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.59 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
89.6% | Stage #1: With hydrogenchloride In water at 40℃; for 3 h; Stage #2: With sodium metabisulfite In water for 1 h; |
40 g of dimethylaminoacetaldehyde diethylacetal are heated to 400C in a mixture of 48 g cone, hydrochloric acid and 20 ml of water for 3 h. Then a solution of 42.4 g sodium pyrosulphite in 72 ml of water (sodium hydrogen sulphite solution) is added dropwise and the mixture is stirred for 1 h. 200 ml of ethanol are added and then the mixture is stirred for 2 h at 00C. The suspension is suction filtered, washed with 160 ml of ethanol and dried at 45C in vacuo. Yield: 42.5 g (89.6 percent of theoretical) decomp.: from 180C |
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