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[ CAS No. 331859-86-0 ] {[proInfo.proName]}

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Chemical Structure| 331859-86-0
Chemical Structure| 331859-86-0
Structure of 331859-86-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 331859-86-0 ]

CAS No. :331859-86-0 MDL No. :MFCD00815850
Formula : C19H16F3N3O Boiling Point : -
Linear Structure Formula :- InChI Key :GVINXTXGDDSXFQ-UHFFFAOYSA-N
M.W : 359.35 Pubchem ID :3113922
Synonyms :
94G6
Chemical Name :2-Amino-7-(dimethylamino)-4-(3-(trifluoromethyl)phenyl)-4H-chromene-3-carbonitrile

Calculated chemistry of [ 331859-86-0 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.21
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 91.08
TPSA : 62.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.85
Log Po/w (XLOGP3) : 4.3
Log Po/w (WLOGP) : 5.14
Log Po/w (MLOGP) : 2.9
Log Po/w (SILICOS-IT) : 3.37
Consensus Log Po/w : 3.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.92
Solubility : 0.00432 mg/ml ; 0.000012 mol/l
Class : Moderately soluble
Log S (Ali) : -5.32
Solubility : 0.00172 mg/ml ; 0.00000477 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.9
Solubility : 0.000449 mg/ml ; 0.00000125 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.87

Safety of [ 331859-86-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 331859-86-0 ]

* 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 [ 331859-86-0 ]

[ 331859-86-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 454-89-7 ]
  • [ 109-77-3 ]
  • [ 99-07-0 ]
  • [ 331859-86-0 ]
YieldReaction ConditionsOperation in experiment
92% Stage #1: 3-Trifluoromethylbenzaldehyde; malononitrile With polyethyleneimine covalently bound on the surface of Fe3O4 magnetic nanoparticle by [3-(2,3-epoxypropoxy)propyl]trimethoxysilane as cross linker In water for 0.0166667h; Sonication; Green chemistry; Stage #2: 3-Dimethylaminophenol In water for 1.33333h; Sonication; Green chemistry; 2.3 General procedure for catalytic synthesis of compounds 4, 6.9,11 General procedure: A stirring mixture of an active carbonyl compound (aldehyde 1 or isatin 7, 1mmol), malononitrile 2 (1.2mmol), magnetic catalytic system ([PEISi-MNPs], 5mg) and ethylene glycol/water (EG/H2O 20/80, 2mL) were sonicated for one minute. To this stirred mixture, an enolizable compounds (3-(dimethylamino)phenol 3, 4-hydroxycoumarin 5 or dimedone 10, 1mmol) was added. The reaction mixture was heated at appropriate temperature as mentioned in Table 1. The progress of the reaction was monitored by TLC. After completion of the reaction (as shown in Tables 2-4), the reaction mixture was allowed to cool at room temperature and diluted with ethyl acetate and the catalyst was easily separated from the reaction mixture with an external magnet and washed twice with ethyl acetate. The combined organic layers were concentrated in vacuum and the residue was purified by crystallization from ethanol. All compounds gave satisfactory spectral data and they were identical with those reported in the literature [29,31-37].
70% With piperidine In ethanol at 35℃; for 12h;
With piperidine In ethanol at 35℃; for 12h;
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