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CAS No. : | 1204355-48-5 | MDL No. : | MFCD14643707 |
Formula : | C13H16N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OVLMIRLFPBIQHP-UHFFFAOYSA-N |
M.W : | 200.28 | Pubchem ID : | 53302121 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.31 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 63.23 |
TPSA : | 17.82 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.54 cm/s |
Log Po/w (iLOGP) : | 2.71 |
Log Po/w (XLOGP3) : | 2.79 |
Log Po/w (WLOGP) : | 3.31 |
Log Po/w (MLOGP) : | 2.61 |
Log Po/w (SILICOS-IT) : | 2.68 |
Consensus Log Po/w : | 2.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.25 |
Solubility : | 0.113 mg/ml ; 0.000562 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.82 |
Solubility : | 0.303 mg/ml ; 0.00151 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.14 |
Solubility : | 0.0144 mg/ml ; 0.0000721 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.81 |
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 |
---|---|---|
52% | With oxone In trifluoroacetic acid at 0℃; for 2h; regioselective reaction; | 4.2. General procedures for the synthesis of pyrazoles and phenols 4.2.1. Condition A. General procedure: Oxone (0.75 mmol, 1.5 equiv) was added toa stirred solution of hydrazine 1 (0.5 mmol, 1.0 equiv) in TFA (1.5 mL) at 0 °C, and the mixture was stirred for 2 h at the same temperature. The reaction mixture was quenched with water (5 mL) and diluted with CHCl3 (5 mL), and extracted with CHCl3 (315 mL). The organic layers were washed with water (315 mL), dried over Na2SO4 and the solvent was evaporated in vacuo. The residue was purified by silica gel column chromatography to afford pure substituted pyrazoles 2 and/or 3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: ethanol / 1 h / 20 °C 2: oxone / trifluoroacetic acid / 2 h / 0 °C |
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