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[ CAS No. 844501-71-9 ] {[proInfo.proName]}

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Chemical Structure| 844501-71-9
Chemical Structure| 844501-71-9
Structure of 844501-71-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 844501-71-9 ]

CAS No. :844501-71-9 MDL No. :MFCD07368044
Formula : C9H15BN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KWLOIDOKWUESNM-UHFFFAOYSA-N
M.W : 194.04 Pubchem ID :21931539
Synonyms :
Chemical Name :3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Calculated chemistry of [ 844501-71-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.06
TPSA : 47.14 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 0.71
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 0.87
Consensus Log Po/w : 0.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.84 mg/ml ; 0.00949 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 2.88 mg/ml ; 0.0149 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.282 mg/ml ; 0.00145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.08

Safety of [ 844501-71-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 844501-71-9 ]

* 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 [ 844501-71-9 ]

[ 844501-71-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 844501-71-9 ]
  • [ 383-62-0 ]
  • 1-(difluoromethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 60℃; for 16h; To a solution of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (0.5 g, 2.58 mmol, 1 eq) in DMF (5 mL) was added ethyl 2-chloro-2,2-difluoro-acetate (490.20 mg, 3.09 mmol, 392.16 uL, 1.2 eq) and K2CO (712.26 mg, 5.15 mmol, 2 eq). The mixture was stirred at 60 C for 16 h. The reaction mixture was poured into H2O 10 mL, and extracted with EtOAc (10 mL x 3). The combined organic layers were washed with brine (10 mL x 2), dried over Na2SO4, filtered and concentrated under reduced pressure to afford the title compound (0.3 g, crude) as yellow solid, which was used into the next step without further purification. The structure was confirmed by 1H NMR and HOSEY.
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