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CAS No. : | 260352-79-2 | MDL No. : | MFCD06797747 |
Formula : | C8H12F2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JHIWVOJDXOSYLW-UHFFFAOYSA-N |
M.W : | 178.18 g/mol | Pubchem ID : | 2761400 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.88 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 39.88 |
TPSA : | 26.3 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) : | -5.87 cm/s |
Log Po/w (iLOGP) : | 2.1 |
Log Po/w (XLOGP3) : | 2.14 |
Log Po/w (WLOGP) : | 2.83 |
Log Po/w (MLOGP) : | 1.88 |
Log Po/w (SILICOS-IT) : | 2.41 |
Consensus Log Po/w : | 2.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.96 |
Solubility : | 1.94 mg/ml ; 0.0109 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.32 |
Solubility : | 0.845 mg/ml ; 0.00474 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.31 |
Solubility : | 0.863 mg/ml ; 0.00484 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.54 |
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 |
---|---|---|
75% | for 14 h; Reflux | A colorless solution of butyl 2,2-difluorocyclopropanecarboxylate (1-136) (65.0 g, 330 mmol) in aq .NaOH (750 ml_ H20, 52.5 g NaOH) was refluxed for ~14 hr. A pale yellow solution was formed. The reaction solution was cooled to room temperature, and then concentrated in vacuo to ~250 mL volume. In an ice bath (~0-5 °C), the residue was adjusted to pH ~3-4 using cone, aq. HCI (~70 mL). The resulting solution was extracted with EtOAc (2 x 500 mL). The combined organic layers were dried over Na2S04 and concentrated under high vacuum to give 2,2-difluorocyclopropanecarboxylic acid (1-137) (30 g, 75percent) as a yellow oil which gradually solidified on standing to give a pale yellow solid. 1H NMR (400 MHz, CDCI3) δ ppm 10.78 (s, 1 H), 2.41 - 2.47 (m, 1 H), 2.05 - 2.08 (m, 1 H), 1 .80 -1 .83 (m, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | Stage #1: With sodium fluoride In toluene for 1 h; Inert atmosphere; Reflux Stage #2: for 8 h; Inert atmosphere; Reflux |
A solution of butyl prop-2-enoate (80 g, 6.24 mol) and a catalytic amount of NaF (1 .57 g, 375 mmol) in anhydrous toluene (800 ml_) was degassed with nitrogen 3 times, and then refluxed for 1 hr. Then, tri methylsilyl difluoro(fluorosulfonyl)acetate (250 g, 9.99 mol) was added dropwise to the refluxing solution over a period of 40 mins. After the addition, the resulting pale colorless solution was refluxed under N2 for a further 8 hr. The reaction solution was cooled to room temperature to afford a pale yellow solution. The solvent was removed under vacuum at ~45 °C, The combined residue (~130 ml_) was firstly distilled at 130 °C under atmospheric pressure to remove residual toluene, and then distilled under reduced pressure (~0.02 atm) at the same temperature to give butyl 2,2-difluorocyclopropanecarboxylate (1-136) (65 g, 59percent) as a colorless oil. 1H NMR (400 MHz, CDCI3) δ ppm 4.09 - 4.21 (m, 2 H), 2.36 - 2.47 (m, 1 H), 2.04 - 2.07 (m, 1 H), 1 .60 - 1 .66 (m, 3 H), 1 .36 - 1 .42 (m, 2 H), 0.94 (t, J = 7.2 Hz, 3 H). |
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