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[ CAS No. 51516-70-2 ] {[proInfo.proName]}

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Chemical Structure| 51516-70-2
Chemical Structure| 51516-70-2
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Product Details of [ 51516-70-2 ]

CAS No. :51516-70-2 MDL No. :MFCD00102729
Formula : C10H7FN4 Boiling Point : -
Linear Structure Formula :- InChI Key :SZEJYPAPBGNEMH-UHFFFAOYSA-N
M.W : 202.19 Pubchem ID :688685
Synonyms :

Calculated chemistry of [ 51516-70-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.64
TPSA : 67.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.341 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.225 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.233 mg/ml ; 0.00115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 51516-70-2 ]

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 [ 51516-70-2 ]

* 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 [ 51516-70-2 ]

[ 51516-70-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 122-04-3 ]
  • [ 51516-70-2 ]
  • N-[4-Cyano-2-(4-fluoro-phenyl)-2H-pyrazol-3-yl]-4-nitro-benzamide [ No CAS ]
  • 2
  • [ 371-14-2 ]
  • [ 123-06-8 ]
  • [ 51516-70-2 ]
YieldReaction ConditionsOperation in experiment
61% In ethanol; for 2h;Reflux; General procedure: A mixture of the appropriate phenylhydrazine (0.001 mol)and 10 mL of ethanol was stirred and allowed to reflux.Then, 2-(ethoxymethylene)malononitrile (0.001 mol) dissolvedin 10 mL of ethanol was slowly added. The reactionmixture was refluxed for 2 h. The reaction mixture waspoured into 50 mL of ice-cold water. The precipitate wascollected by filtration and washed with water to provide10a-c in 61-80% yield.5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile (10a)Yield: 61%. MP: 173-174 C. IR (cm-1): 3297-3183; 2225;1662; 1568; 1222. 1H NMR (400 MHz, DMSO-d6, TMS, deltain p.p.m.): 7.31-7.25; (m; 2 H; H3?, H5?); 7.54-7.49; (m;2H; H2?, H6?); 7.67; (s; 1 H; H3). 13C NMR (100 MHz,DMSO-d6, TMS, delta in ppm): 73.2 (C4); 114.8 (CN); 116.3(d; J = 22.8 Hz; C3?, C5?); 126.9 (d; J = 8.9 Hz; C2?, C6?);133.7 (d; J = 2.8 Hz; C1?) 141.7 (C5); 151.4 (C3); 161.2 (d;J = 243.6 Hz; C4?). 19F NMR (376 MHz, DMSO-d6, TMS, deltain p.p.m.): -114.26. EI [M + 1]+ 203.07.
61% In ethanol; for 2h;Reflux; General procedure: A mixture of the appropriate phenylhydrazine (0.001 mol) and10 mL of ethanol was stirred and allowed to reflux. Then, 2-(ethoxymethylene)malononitrile (0.001 mol) dissolved in 10 mL of ethanol was slowly added. The reaction mixture was refluxed for 2 h. The reaction mixture was poured into 50 mL of ice-cold water. The precipitate was collected by filtration and washed with water to produce 7-12 in 48-90% yield.
In ethanol; for 3h;Reflux; General procedure: A stirred mixture of para-substituted phenylhydrazine hydrochloride (0.025 mol) was dissolved inH2O (30 mL), then the pH of the mixture was adjusted to pH 7-8 by the dropwise addition of 10% NaOHsolution to form the free para-substituted phenyl hydrazines, which were then refluxed for 3 h withethoxymethylene malononitrile in an ethanol medium. After completion of the reaction, the reactionmixture was allowed to cool at room temperature, and the solid 2a-2d were filtered under vacuum. Thecrude products obtained were recrystallized from DMF to afford the pure products.
  • 3
  • [ 371-14-2 ]
  • [ 122-51-0 ]
  • [ 109-77-3 ]
  • [ 51516-70-2 ]
  • 4
  • [ 624-83-9 ]
  • [ 51516-70-2 ]
  • [ 135108-59-7 ]
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