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[ CAS No. 1513-66-2 ] {[proInfo.proName]}

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Chemical Structure| 1513-66-2
Chemical Structure| 1513-66-2
Structure of 1513-66-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1513-66-2 ]

CAS No. :1513-66-2 MDL No. :MFCD04114143
Formula : C5H3F2N Boiling Point : No data available
Linear Structure Formula :- InChI Key :OGVLEPMNNPZAPS-UHFFFAOYSA-N
M.W : 115.08 Pubchem ID :2783176
Synonyms :

Calculated chemistry of [ 1513-66-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 24.15
TPSA : 12.89 ?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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 1.19 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 6.26 mg/ml ; 0.0544 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.342 mg/ml ; 0.00297 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 1513-66-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P280-P305+P351+P338 UN#:1993
Hazard Statements:H225-H302-H318-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1513-66-2 ]

* 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 [ 1513-66-2 ]

[ 1513-66-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1513-66-2 ]
  • [ 851386-34-0 ]
YieldReaction ConditionsOperation in experiment
63% To a flask containing THF (35 mL) was added LDA (1.0 M solution in hexane) (26.1 mL, 26.1 mmol) at -78 °C, then a solution of 2,3-difluoropyridine (2.5 g, 21.72 mmol) in THF (6 mL) was added dropwise at -78 °C. The reaction mixture turned into bright yellow suspension after addtion of pyridine. The resulting mixture was stirred at -78 °C for 1 h, then iodine (6.62 g, 26.1 mmol) was added in several batches at -78 °C. The reaction mixture was stirred at -78 °C for 1 h. To the reaction mixture was added NH4CI solution and the reaction mixture was stirred for 10 min. The resulting mixture was extracted with ethyl acetate. The organic layer was separated and washed with saturated NaHCCb solution, dried over MgSCk The filtrate was concentrated in vacuo. The extract was purified via silica gel flash column chromatography, eluting with 0-15percent ethyl acetate in hexane to give Intermediate 21A (yellow solid, 3.3 g, 13.69 mmol, 63percent yield). LC-MS Anal. Calc'd for C5H2F2IN 240.92, found [M+H] 242.1. Tr = 0.82 min (Method A). NMR (499MHz, chloroform-d) delta 7.68 (dd, J=5.2, 0.9 Hz, 1H), 7.57 (dd, J=5.2, 3.5 Hz, 1H).
  • 2
  • [ 1513-66-2 ]
  • [ 94050-90-5 ]
  • C14H12FNO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tetrabutylammomium bromide; potassium carbonate; In N,N-dimethyl-formamide; at 60 - 70℃; for 2h; 500 g of DMF was added to a 1000 mL four-necked flask, 100 g of compound A was charged,113.6 g of potassium carbonate and 5 g of tetrabutylammonium bromide, the temperature was raised to 60 C, and 92.6 g of the product was added dropwise2,3-difluoropyridine in 50 g of DMF in a mixed solution at a controlled temperature of 65 to 70 C,The reaction is about 2 hours, the reaction is completed, added to 1000 g of water, the pH is adjusted to 7 to 8 with hydrochloric acid,Stirring for 1 hour, filtering, solid is the etherification (compound I), drying.
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