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CAS No. : | 81025-04-9 | MDL No. : | MFCD00150767 |
Formula : | C12H26O12 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LXMBXZRLTPSWCR-XBLONOLSSA-N |
M.W : | 362.33 | Pubchem ID : | 3067270 |
Synonyms : |
D-Lactitol monohydrate
|
Chemical Name : | (2S,3R,4R,5R)-4-(((2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,5,6-pentaol hydrate |
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 12.0 |
Num. H-bond donors : | 10.0 |
Molar Refractivity : | 73.36 |
TPSA : | 209.76 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) : | -12.54 cm/s |
Log Po/w (iLOGP) : | 0.86 |
Log Po/w (XLOGP3) : | -5.68 |
Log Po/w (WLOGP) : | -5.83 |
Log Po/w (MLOGP) : | -5.53 |
Log Po/w (SILICOS-IT) : | -3.59 |
Consensus Log Po/w : | -3.95 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 4.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | 2.02 |
Solubility : | 37900.0 mg/ml ; 105.0 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.94 |
Solubility : | 31400.0 mg/ml ; 86.7 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 4.2 |
Solubility : | 5800000.0 mg/ml ; 16000.0 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 5.48 |
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 |
---|---|---|
VI EXAMPLE VI Upon cooling to 45° C. lactitol started to crystallize. After continued cooling to room temperature while agitating the product was recovered on a suction filter and dried at 50° C. in a drying cabinet. The yield of lactitol monohydrate was 684 g or 94% based on the lactitol used, melting point: 121°-123° C.; moisture content: 5.8 percent by weight (Karl Fischer). |
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