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CAS No. : | 19840-99-4 | MDL No. : | MFCD00134256 |
Formula : | C10H10N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MJXYFLJHTUSJGU-UHFFFAOYSA-N |
M.W : | 174.20 | Pubchem ID : | 88277 |
Synonyms : |
CS124
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 53.94 |
TPSA : | 58.88 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) : | -6.96 cm/s |
Log Po/w (iLOGP) : | 1.39 |
Log Po/w (XLOGP3) : | 0.57 |
Log Po/w (WLOGP) : | 1.43 |
Log Po/w (MLOGP) : | 1.34 |
Log Po/w (SILICOS-IT) : | 2.31 |
Consensus Log Po/w : | 1.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.85 |
Solubility : | 2.47 mg/ml ; 0.0142 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.38 |
Solubility : | 7.28 mg/ml ; 0.0418 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.63 |
Solubility : | 0.0406 mg/ml ; 0.000233 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.64 |
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 |
---|---|---|
65% | at 150℃; for 20 h; | General procedure: 1,3-Diaminobenzene (1.0 g, 9.3 mmol), was added to substituted ethyl acetoacetates (1.2 equiv, 2-3, 6) and the mixture was refluxed for 20 h. It was then poured on ice (100 g) and the precipitate was filtered. The product was obtained through column chromatography using silica gel (100-200 mesh) in methanol/chloroform (1:99). |
38% | at 130℃; for 30 h; Inert atmosphere | A mixture of 1,3-phenylenediamine (19.7 g,182.0 mmol) and ethyl acetoacetate (23.7 g, 182.0 mmol) was heated at 130 °C for 30 h under an argon atmosphere. After cooling to room temperature, yellowish green solid thus precipitated was collected. Recrystallization from methanol (40 mL) yielded needle crystals (11.9 g, 38 percent). 1H NMR (DMSO-d6, 270 MHz): d 2.27 (s, 3H), 5.72 (br s, 2H), 5.93 (s, 1H), 6.35 (d, J = 2.2 Hz, 1H), 6.44 (dd, J = 8.7, 2.2 Hz, 1H), 7.33 (d, J = 8.7Hz, 1H), 11.25 (s, 1H). |
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