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CAS No. : | 2166-31-6 | MDL No. : | MFCD00114953 |
Formula : | C10H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IJUIPRDMWWBTTQ-UHFFFAOYSA-N |
M.W : | 172.18 | Pubchem ID : | 75106 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.29 |
TPSA : | 45.75 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) : | -6.23 cm/s |
Log Po/w (iLOGP) : | 1.6 |
Log Po/w (XLOGP3) : | 1.58 |
Log Po/w (WLOGP) : | 1.44 |
Log Po/w (MLOGP) : | 1.58 |
Log Po/w (SILICOS-IT) : | 2.63 |
Consensus Log Po/w : | 1.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.52 |
Solubility : | 0.52 mg/ml ; 0.00302 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.15 |
Solubility : | 1.21 mg/ml ; 0.00705 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.07 |
Solubility : | 0.0146 mg/ml ; 0.0000847 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.0 |
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 |
---|---|---|
15% | Stage #1: at 100℃; for 2 h; Stage #2: With ammonia In water Stage #3: With hydrazine hydrate In water at 100℃; for 2 h; |
19.6 g (162.95 mmol) of 1-phenylethanone and 5 g (54.32 mmol) of oxoacetate monohydrate were stirred at 100° C. for 2 hours. The reaction solution was then cooled to 40° C., and 20 ml of water and 4 ml of ammonia were added. The mixture was then twice extracted with 50 ml of dichloromethane. 2.64 ml (53.32 mmol) of hydrazine monohydrate were then added to the aqueous phase obtained, and the mixture was stirred at 100° C. for 2 hours. After the reaction, the reaction solution was cooled to room temperature. The precipitated crystals were filtered off with suction, washed with water and dried in a vacuum drying cabinet at 50° C. overnight. This gave 4.3 g (24.97 mmol, 15percent of theory) of the title compound as colorless crystals.LC-MS (method 7): Rt=1.39 min; m/z=173 (M+H)+.1H-NMR (400 MHz, DMSO-d6, δ/ppm): 13.2 (s, 1H), 8.04 (d, 1H), 7.86 (d, 2H), 7.53-7.41 (m, 3H), 7.00 (d, 1H). |
15% | Stage #1: at 100℃; for 2 h; Stage #2: With ammonia In water at 40℃; |
Example 41A6-Phenylpyridazin-3 (2H)-one 19.6 g (162.95 mmol) of 1-phenylethanone and 5 g (54.32 mmol) of oxoacetic acid monohydrate were stirred at 100° C. for 2 hours. The reaction solution was then cooled to 40° C., and 20 ml of water and 4 ml of ammonia were added. The mixture was then extracted twice with 50 ml of dichloromethane. 2.64 ml (53.32 mmol) of hydrazine monohydrate were then added to the aqueous phase, and the mixture was stirred at 100° C. for 2 hours. After the reaction, the reaction solution was cooled to room temperature. The precipitated crystals were filtered off with suction, washed with water and dried in a vacuum drying cabinet at 50° C. overnight. This gave 4.3 g (24.97 mmol, 15percent of theory) of the title compound as colorless crystals.LC-MS (Method 4): Rt=1.39 min; m/z=173 (M+H)+.1H-NMR (400 MHz, DMSO-d6, δ/ppm): 13.2 (s, 1H), 8.04 (d, 1H), 7.86 (d, 2H), 7.53-7.41 (m, 3H), 7.00 (d, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
17.9% | Stage #1: at 110℃; for 2 h; Stage #2: With ammonia In water at 40℃; Stage #3: With hydrazine hydrate In water at 100℃; for 2 h; |
Preparation of 6-Phenylpyridazin-3(2H)-one 5-3: (1197) (1198) A mixture of Cpd-5-1(1 g, 13.5 mmol) and 5-2 (4.88 g, 40.5 mmol) was heated at 110°C for 2h, cooled down to 40°C followed by addition of water (4.5 ml) and concentrated aqueous ammonia (1 ml). The reaction mixture was thereafter extracted with DCM, organic part was separated and the ammoniacal aqueous layer was treated with hydrazine hydrate (676 mg, 13.5mmol) followed by heating at 100°C for 2h, reaction mass cooled down to room temperature, precipitate formed was collected by filtration, residue dried under vaccum to afford 6-phenylpyridazin-3(2H)-one 5-3 (417 mg, 2.42 mmol, 17.9 percent) as an off-white solid. LC MS: ES+ 173.3 |
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