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CAS No. : | 30218-58-7 | MDL No. : | MFCD00022732 |
Formula : | C12H16N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GXCDTJAVATWRFZ-UHFFFAOYSA-N |
M.W : | 188.27 | Pubchem ID : | 34855 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 60.74 |
TPSA : | 19.03 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.85 cm/s |
Log Po/w (iLOGP) : | 2.23 |
Log Po/w (XLOGP3) : | 2.25 |
Log Po/w (WLOGP) : | 2.39 |
Log Po/w (MLOGP) : | 1.84 |
Log Po/w (SILICOS-IT) : | 2.89 |
Consensus Log Po/w : | 2.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.77 |
Solubility : | 0.321 mg/ml ; 0.0017 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.29 |
Solubility : | 0.975 mg/ml ; 0.00518 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.19 |
Solubility : | 0.0122 mg/ml ; 0.0000649 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.63 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
90% | With pyridinium chlorochromate In N,N-dimethyl-formamide at 100℃; for 0.5 h; | General procedure: PCC (1.1 mmol) was added to a stirred solution of 4 (1mmol) in DMF (5 mL) at 100 °C (pre-heated oil bath) and the mixture was stirred at 100 °C for 0.5 h.After cooling, the resulting mixture was added to 10percent aqueous HCl solution, extracted with AcOEt (100mL), washed with brine, and dried over MgSO4. The solvent was removed, and the residue was purifiedby silica gel column chromatography with CH2Cl2 to give 2. |
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