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[ CAS No. 4344-87-0 ] {[proInfo.proName]}

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Chemical Structure| 4344-87-0
Chemical Structure| 4344-87-0
Structure of 4344-87-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4344-87-0 ]

CAS No. :4344-87-0 MDL No. :MFCD00010705
Formula : C4H6N2O Boiling Point : No data available
Linear Structure Formula :NNHC(CH3)CH2C(O) InChI Key :WGVHNCAJPFIFCR-UHFFFAOYSA-N
M.W : 98.10 Pubchem ID :319771
Synonyms :

Calculated chemistry of [ 4344-87-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 26.38
TPSA : 48.65 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.82
Log Po/w (XLOGP3) : 0.11
Log Po/w (WLOGP) : 0.01
Log Po/w (MLOGP) : -0.22
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 0.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.05
Solubility : 8.82 mg/ml ; 0.0899 mol/l
Class : Very soluble
Log S (Ali) : -0.69
Solubility : 20.2 mg/ml ; 0.206 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.45
Solubility : 3.5 mg/ml ; 0.0357 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 4344-87-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4344-87-0 ]

* 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 [ 4344-87-0 ]

[ 4344-87-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 67515-59-7 ]
  • [ 4344-87-0 ]
  • 3-(4-cyano-2-trifluoromethylphenyloxy)-5-methylpyrazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
42.4% With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 80℃; for 6h; Potassium carbonate (2.8 g, 20.0 mmol) was added to a solution of 3-hydroxy-5-methylpyrazole (1.47 g, 15.0 mmol) and <strong>[67515-59-7]4-fluoro-3-trifluoromethylbenzonitrile</strong> (2.8 g, 15.0 mmol) in DMF (30 ml), and the mixture was stirred under heating at 80C for 6 hours. After completion of the reaction, the reaction mixture was poured into 2N hydrochloric acid (70 ml) and extracted with ethyl acetate (30 ml x 3). An organic layer was washed with water, dried over anhydrous magnesium sulfate and filtered to remove a desiccant, and the solvent was distilled off from the filtrate under reduced pressure. The resultant crude product was purified with a silica gel column (ethyl acetate/hexane = 1/5), to give a yellowish solid of 3-(4-cyano-2-trifluoromethylphenyloxy)-5-methylpyrazole (1.7 g, yield: 42.4 %). mp: 123-125C; 1H-NMR(CDCl3, TMS, ppm): delta 2.28(d, J=0.5Hz, 3H), 5.75(d, J=0.5Hz, 1H), 7.30(d, J=8.8Hz, 1H), 7.75(dd, J=2.0 and 8.8Hz, 1H), 7.96(d, J=2.0Hz, 1H), 9.60-11.60(br s, 1H).
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