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[ CAS No. 2991-28-8 ] {[proInfo.proName]}

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Chemical Structure| 2991-28-8
Chemical Structure| 2991-28-8
Structure of 2991-28-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2991-28-8 ]

CAS No. :2991-28-8 MDL No. :MFCD00002410
Formula : C7H4F2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LBQMIAVIGLLBGW-UHFFFAOYSA-N
M.W : 158.10 Pubchem ID :76339
Synonyms :

Calculated chemistry of [ 2991-28-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.32
TPSA : 37.3 ?2

Pharmacokinetics

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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 2.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.546 mg/ml ; 0.00345 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.52 mg/ml ; 0.00329 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.764 mg/ml ; 0.00483 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 2991-28-8 ]

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:

Application In Synthesis of [ 2991-28-8 ]

* 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.

  • Downstream synthetic route of [ 2991-28-8 ]

[ 2991-28-8 ] Synthesis Path-Downstream   1~10

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YieldReaction ConditionsOperation in experiment
With thionyl chloride; for 3h;Reflux; General procedure: A mixture of <strong>[2991-28-8]2,5-difluorobenzoic acid</strong> (1.58 g, 10 mmol) and thionyl chloride (7 mL) was refluxed for 3 h. The excess thionyl chloride was removed by distillation under reduced pressure to give an oil residue
With thionyl chloride; In dichloromethane; toluene; for 5h;Reflux; General procedure: Benzoic acid (1 mmol) was reacted with a solution of thionyl chloride in CH2Cl2 (1 M, 6 mL) in refluxing toluene (3 mL) for 5 h. After cooling to room temperature, the solvent was evaporated under reduced pressure. The obtained benzoyl chloride was dissolved in dry CH2Cl2 (5 mL), and the resultant solution was cooled to 0 C. To this solution, TEA (4.4 mmol, 0.444 g), 1-(9H-fluoren-9-yl)-piperazine (3) (1.1 mmol, 0.275 g) or 1-(diphenylmethyl)-piperazine (9) (1.1 mmol, 0.277 g) in dry CH2Cl2 (5 mL) was added dropwise. After the addition, the reaction mixture was stirred for 16 h at room temperature. Subsequently, the solution was washed with aqueous HCl (10%, v/v, 3 x 15 mL), a saturated NaHCO3 solution (1 x 15 mL), and aqueous NaCl (5%, w/v, 1 x 15 mL). Finally, the organic layer was dried over anhydrous magnesium sulfate. The mixture was filtered, and the solvent was evaporated under reduce pressure. When necessary, the products were purified using silica gel chromatography with CH2Cl2/methanol (20:5, v/v) as the mobile phase. This protocol was used for the synthesis of 9H-fluoren-9-yl-piperazines 2, 4a, 4c-e, 4h-i and 1-(diphenylmethyl)-piperazines 10a-b and 10d-e. The crystal used for the data collection was obtained by recrystallization of compound 4d from hexane followed by slow evaporation at room temperature.
With thionyl chloride;Reflux; General procedure: The corresponding acid compound 5 (10 mmol) was completely dissolved in 30 mL of SOCl2. The reaction was stirred at reflux temperature for 12 h. The mixture was evaporated under vacuum, the residue was dissolved in 10 mL of dry DCM and used in next step without purification.
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