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CAS No. : | 437-74-1 | MDL No. : | MFCD00058342 |
Formula : | C19H26N6O6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GEPMAHVDJHFBJI-UHFFFAOYSA-N |
M.W : | 434.45 | Pubchem ID : | 9912 |
Synonyms : |
Xanthinol Niacinate
|
Num. heavy atoms : | 31 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.42 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 112.49 |
TPSA : | 155.71 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -11.56 cm/s |
Log Po/w (iLOGP) : | 3.16 |
Log Po/w (XLOGP3) : | -3.68 |
Log Po/w (WLOGP) : | -1.5 |
Log Po/w (MLOGP) : | -2.22 |
Log Po/w (SILICOS-IT) : | -1.28 |
Consensus Log Po/w : | -1.1 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.11 |
Solubility : | 336.0 mg/ml ; 0.774 mol/l |
Class : | Very soluble |
Log S (Ali) : | 1.0 |
Solubility : | 4320.0 mg/ml ; 9.95 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.51 |
Solubility : | 136.0 mg/ml ; 0.313 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.62 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H317-H319 | 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% | In isopropyl alcohol at 20℃; for 24h; | Synthesis of xanthinol nicotinate (rac-9) To a solution of racemic xanthinol (rac-8, 66 mg, 0.21 mmol) in boiling 2-PrOH (2.5 mL), nicotinic acid (26 mg, 0.21 mmol) was added, and the resulting mixture was stirred for 15 min. at reflux. Afterwards, the content of the flask was cooled to room temperature and stirred for additional 24 h at room temperature. Next, half of the volume of the flask contents were concentrated, precipitate was filtered off and washed with 2-PrOH (2 × 2 mL) to afford product rac-9 (92.2 mg, 0.16 mmol, 75%) as white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: potassium carbonate / N,N-dimethyl-formamide / 48 h / 75 °C 2: isopropyl alcohol / 1.5 h / Reflux 3: isopropyl alcohol / 24 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: isopropyl alcohol / 1.5 h / Reflux 2: isopropyl alcohol / 24 h / 20 °C |
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