CAS No. 1204298-65-6, is a pyrazoles compound, with a molecular weight of 176.12, molecular formula C6H6F2N2O2, Ambeed provides reports for batches of (such as NMR, HPLC/GC).
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CAS No. : | 1204298-65-6 | MDL No. : | MFCD12827721 |
Formula : | C6H6F2N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CTTXMUZEFPPHGD-UHFFFAOYSA-N |
M.W : | 176.12 g/mol | Pubchem ID : | 50989016 |
Synonyms : |
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Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 35.52 |
TPSA : | 55.12 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) : | -7.08 cm/s |
Log Po/w (iLOGP) : | 1.05 |
Log Po/w (XLOGP3) : | 0.41 |
Log Po/w (WLOGP) : | 1.57 |
Log Po/w (MLOGP) : | 0.6 |
Log Po/w (SILICOS-IT) : | 0.63 |
Consensus Log Po/w : | 0.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -1.37 |
Solubility : | 7.57 mg/ml ; 0.043 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.13 |
Solubility : | 12.9 mg/ml ; 0.0734 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.78 |
Solubility : | 29.6 mg/ml ; 0.168 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.6 |
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: |
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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 |
---|---|---|
67.1% | Stage #1: at -15 - -5℃; for 19.5 h; Stage #2: With sodium hydroxide In ethanol; water at 50℃; for 7 h; Stage #3: With hydrogenchloride In water |
Zu einer Losung aus 2394 g (10.35 mol) ETHYL-2- (DIFLUORACETYL)-3-ETHOXYACRYLAT in 5.4 1 Ethanol tropft man bei-15oC bis-5oC innerhalb von 3.5 h eine Losung von 527.8 g (11.45 mol) Methyl- hydrazin in 0. 71 Ethanol und ruhrt fur 16 Stunden nach. Anschliesend gibt man 560 g (14 mol) Natri- umhydroxid und 3.5 1 Wasser zu und ruhrt 7 h bei 50oC. Das Reaktionsgemisch wird abgekuhlt und unter vermindertem Druck eingeengt. Der Ruckstand wird in 6 1 Wasser und 7 kg Eis aufgenommen und mit Dichlormethan gewaschen (einmal 3 1, einmal 2 1). Die eiskalte Wasserphase wird mit kon- zentrierter Salzsaure auf pH 2 eingestellt, das ausgefallene Produkt abgesaugt und im Vakuum- schrank getrocknet. Das Rohprodukt wird in 8 1 Isopropanol (heis) unter Ruckfluss gelost, anschlie- send abgekuhlt, 30 min bei 0oC bis 5oC geruhrt, abgesaugt, mit 1.4 1 Isopropanol (5oC) NACHGE- waschen und bei 40oC im Vakuumschrank getrocknet. Man erhalt 1226. 4 G (99. 8percent IG, 67. 1 percent der Theorie) an L-METHYL-5-DIFLUORMETHYL-PYRAZOL-4- carbonsaure [Log P (pH 2. 3) = 0.52]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
117.6 g | at 130 - 155℃; | 200 g of ethyl 3-dichloromethyl-1H-methylpyrazole-4-carboxylate prepared according to Example 13 (GC purity: 92.8percent, 0.783 mol) and 69.50 gof1,3-dimethyl-2-imidazolidinone hexadecylHydrofluoric acid salts(0.160 mol) was put into a high-pressure reaction vessel, and the temperature was gradually raised to 130 ° C to 155 ° C.When the system temperature reaches 130 ~ 155 , to maintain the temperature,And kept at 130 ° C to 155 ° C for 7 to 12 hours.After the end of the reaction, the venting pressure, nitrogen purge, the exhaust gas is absorbed by the lye. Cooling to 60 ~ 80 , adding350 g of xylene and 60 g of water to dilute the reaction solution, slowly dropping 125.00 g of sodium hydroxide at a mass concentration of 30percentAqueous solution (the mass concentration refers to the mass of sodium hydroxide as a percentage of the total mass of the aqueous sodium hydroxide solution)After stirring at 70 ° C for 1 hour, the mixture was separated and the aqueous phase was acidified with a mass concentration of 36percent concentrated hydrochloric acid (said mass concentrationRefers to the mass of hydrogen chloride as a percentage of the total mass of concentrated hydrochloric acid) to pH = 1.0. Cooling to 10 ~ 25 , filtration, reallyDried to give 117.60 g of 3-difluoromethyl-1H-methylpyrazole-4-carboxylic acid (yield: 84.5percent, HPLC purity: 99.1percent;Isomer 5-difluoromethyl-1H-methylpyrazole-4-carboxylic acid HPLC purity: 0.05percent). |
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