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[ CAS No. 23779-96-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 23779-96-6
Chemical Structure| 23779-96-6
Structure of 23779-96-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 23779-96-6 ]

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Product Details of [ 23779-96-6 ]

CAS No. :23779-96-6 MDL No. :MFCD00134577
Formula : C10H6F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :UDRWADJLLWWJOE-UHFFFAOYSA-N
M.W : 213.16 Pubchem ID :90261
Synonyms :

Calculated chemistry of [ 23779-96-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.77
TPSA : 33.12 ?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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 4.11
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.246 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.727 mg/ml ; 0.00341 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0204 mg/ml ; 0.0000957 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 23779-96-6 ]

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 [ 23779-96-6 ]

* 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 [ 23779-96-6 ]

[ 23779-96-6 ] Synthesis Path-Downstream   1~2

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  • 2
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  • [ 23779-97-7 ]
YieldReaction ConditionsOperation in experiment
92% Phosphorus oxychloride (35 mL, 380 mmol, 8.5 eq) was cautiously added to 8-trifluoromethyl-4-quinolone (9.40 g, 44.1 mmol), followed by heating at 110C for 2hours. After cooling, the reaction mixture was gradually and cautiously poured ontoice with vigorous stirring (note: delayed exothermic reaction). After resting, theinhomogeneous mixture was made basic by the addition of 50% caustic soda, addingadditional ice to control the resulting exothermic reaction. After standing 18 hours, themixture (1000 mL) was extracted with chloroform (100 mL, followed by 3 x 50 mL). Thepooled organic layers were dried (MgSO4) and concentrated under reduced pressurewith warming to afford the desired product as a beige, crystalline solid with acharacteristic odor of 4-chloroquinoline (9.37 g, 92%).
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