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CAS No. : | 19178-21-3 | MDL No. : | MFCD16872923 |
Formula : | C9H12N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | POZNQGBUFZFKPQ-UHFFFAOYSA-N |
M.W : | 164.20 g/mol | Pubchem ID : | 135431271 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.56 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 46.45 |
TPSA : | 46.01 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.02 cm/s |
Log Po/w (iLOGP) : | 2.0 |
Log Po/w (XLOGP3) : | 1.81 |
Log Po/w (WLOGP) : | 1.37 |
Log Po/w (MLOGP) : | 1.07 |
Log Po/w (SILICOS-IT) : | 2.26 |
Consensus Log Po/w : | 1.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.37 |
Solubility : | 0.703 mg/ml ; 0.00428 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.4 |
Solubility : | 0.66 mg/ml ; 0.00402 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.56 |
Solubility : | 0.448 mg/ml ; 0.00273 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.38 |
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: |
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* 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 |
---|---|---|
71% | With copper; sodium t-butanolate In N,N-dimethyl-formamide at 100℃; for 0.5 h; Microwave irradiation | General procedure: A 10 mL microwave reaction tube was charged with the appropriate β-bromo α,β-unsaturated carboxylic acid 1 (0.5mmol) and amidine hydrochloride 2 (1 mmol), together withCu powder (0.05 mmol), t-BuONa (2 mmol), and DMF (3mL). The mixture was heated to 100 °C for 30 min by microwave irradiation (CEM Discover Microwave System) at 100 W initial power. The mixture was then cooled to r.t.and filtered through a short column of silica gel (CHCl3–MeOH) to remove inorganic salts. Evaporation of the solvent gave a crude mixture that was purified by TLC [silica gel 60 GF254 (Merck), CHCl3–MeOH]. |
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