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CAS No. : | 86620-62-4 | MDL No. : | MFCD02682063 |
Formula : | C12H16N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UCFZVQHKTRSZMM-UHFFFAOYSA-N |
M.W : | 220.27 | Pubchem ID : | 736532 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.42 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 69.66 |
TPSA : | 43.78 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) : | -8.28 cm/s |
Log Po/w (iLOGP) : | 1.95 |
Log Po/w (XLOGP3) : | -0.9 |
Log Po/w (WLOGP) : | 0.37 |
Log Po/w (MLOGP) : | 1.27 |
Log Po/w (SILICOS-IT) : | 0.89 |
Consensus Log Po/w : | 0.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.78 |
Solubility : | 36.2 mg/ml ; 0.164 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.46 |
Solubility : | 640.0 mg/ml ; 2.91 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.95 |
Solubility : | 2.49 mg/ml ; 0.0113 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
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 |
---|---|---|
Multi-step reaction with 5 steps 1: oxalyl chloride; DMF / CH2Cl2 / 6.5 h / Heating 2: 20 g / DIEA / tetrahydrofuran / 17 h / 20 - 40 °C 3: HCl / dioxane; CH2Cl2 / 24 h / 20 °C 4: 14.4 g / DIEA / CH2Cl2 / 18 h / 20 °C 5: 83 percent / Et3N / methanol / 3 h / 30 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 1h; |
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