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CAS No. : | 75946-25-7 | MDL No. : | MFCD28387584 |
Formula : | C6H13NO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 163.24 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 43.03 |
TPSA : | 88.62 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) : | -9.01 cm/s |
Log Po/w (iLOGP) : | 1.25 |
Log Po/w (XLOGP3) : | -2.42 |
Log Po/w (WLOGP) : | 0.54 |
Log Po/w (MLOGP) : | 0.39 |
Log Po/w (SILICOS-IT) : | 0.23 |
Consensus Log Po/w : | 0.0 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 1.0 |
Solubility : | 1640.0 mg/ml ; 10.1 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.1 |
Solubility : | 2050.0 mg/ml ; 12.6 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.65 |
Solubility : | 36.9 mg/ml ; 0.226 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.45 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
Sanger's procedure; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: Sanger's procedure 2: 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide, 1-hydroxybenzotriazole / CH2Cl2 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With 2,3,4,5,6-pentahydroxy-hexanal; nicotinamide adenine dinucleotide phosphate; freeze-dried D-glucose dehydrogenase from Bacillus subtilis; ammonium chloride In aq. buffer for 4h; Enzymatic reaction; enantioselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: immobilized lipase; ammonium chloride / dimethyl sulfoxide / 3 h / 30 °C / pH Ca. 8.5 / Enzymatic reaction 2: nicotinamide adenine dinucleotide phosphate; ammonium chloride; 2,3,4,5,6-pentahydroxy-hexanal; freeze-dried D-glucose dehydrogenase from Bacillus subtilis / aq. buffer / 4 h / Enzymatic reaction |
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