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[ CAS No. 884494-48-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 884494-48-8
Chemical Structure| 884494-48-8
Chemical Structure| 884494-48-8
Structure of 884494-48-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 884494-48-8 ]

CAS No. :884494-48-8 MDL No. :MFCD03095304
Formula : C6H5FIN Boiling Point : -
Linear Structure Formula :- InChI Key :TYHGMXVAEPEGRT-UHFFFAOYSA-N
M.W : 237.01 Pubchem ID :24820494
Synonyms :

Calculated chemistry of [ 884494-48-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.88
TPSA : 12.89 Ų

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) : 2.01
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.125 mg/ml ; 0.000528 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.33 mg/ml ; 0.00562 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0533 mg/ml ; 0.000225 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 884494-48-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 884494-48-8 ]

* 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 [ 884494-48-8 ]

[ 884494-48-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 884494-48-8 ]
  • [ 89641-18-9 ]
  • [ 952403-17-7 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;palladium diacetate; triphenylphosphine; In propan-1-ol; for 2.5h;Heating / reflux; Preparation 114: 5-(2-Fluoro-6-methyl-pyridin-3-yl)-2,4-dimethoxy-pyrimidine (Prep114); 2,4-Dimethoxy-pyrimidine-5-boronic acid (1.16 g, 6.32 mmol) was dissolved in degassed n-PrOH (22 ml) and then <strong>[884494-48-8]2-fluoro-6-methyl-3-iodopyridine</strong> (870 mg, 3.67 mmol), Na2CO3 (778 mg, 7.34 mmol), PPh3 (96 mg, 0.37 mmol) and Pd(OAc)2 (41 mg added in three portions) were added. The suspension was stirred at reflux for 2.5 hours. The solvent was evaporated under vacuum and the crude was partitioned between water and DCM. The organic phase was dried (Na2SO4) and evaporated. The crude was triturated with iPrOH to give 691 mg of the title compound (75% yield). MS (ES) (mlz): 250.1 [M+H]+.
  • 2
  • [ 884494-48-8 ]
  • [ 1107620-19-8 ]
  • [ 1107619-17-9 ]
YieldReaction ConditionsOperation in experiment
With triethylamine;copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); at 90℃; for 2.0h; A solution of Compound 1c (23 mg; 0.946 mmol), Reagent B (0.253 mmol), tetrakis(triphenylphosphine)palladium(0) (8 mg, 0.0069 mmol) and copper(I) iodide (2 mg, 0.0105 mmol) in triethylamine (4 mL), in a sealed vessel, was stirred at 90 C. for 2 h, cooled to r.t., poured into water and extracted with EtOAc. The EtOAc solution was washed with water, dried over Na2SO4 and evaporated to dryness in vacuo. Purification by flash chromatography (EtOAc-ETP 2:8), afforded the title products.
  • 3
  • [ 884494-48-8 ]
  • [ 536-74-3 ]
  • 5-methyl-2-phenylthieno[3,2-b]pyridine [ No CAS ]
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