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[ CAS No. 876919-08-3 ] {[proInfo.proName]}

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Chemical Structure| 876919-08-3
Chemical Structure| 876919-08-3
Structure of 876919-08-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 876919-08-3 ]

CAS No. :876919-08-3 MDL No. :MFCD11045048
Formula : C7H6FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KAXQMQPQJSMLLM-UHFFFAOYSA-N
M.W : 155.13 Pubchem ID :46311148
Synonyms :

Calculated chemistry of [ 876919-08-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.47
TPSA : 39.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.58
Solubility : 4.05 mg/ml ; 0.0261 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 9.46 mg/ml ; 0.061 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.669 mg/ml ; 0.00432 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 876919-08-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 876919-08-3 ]

* 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.

  • Upstream synthesis route of [ 876919-08-3 ]
  • Downstream synthetic route of [ 876919-08-3 ]

[ 876919-08-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 876919-08-3 ]
  • [ 870063-60-8 ]
YieldReaction ConditionsOperation in experiment
54%
Stage #1: With sodium tetrahydroborate; calcium chloride In tetrahydrofuran; methanol at -20 - 20℃;
Stage #2: With ammonium chloride In tetrahydrofuran; ethanol; water
General Procedure: To a 50 mL round bottom flask equipped with a stir bar were added calcium chloride (96 percent, 1.12 g, 9.67 mmol), tetrahydrofuran (5 mL) and ethanol (5 mL). The suspension was cooled to -20° C and sodium borohydride (96 percent, 699 mg, 17.73 mmol) was added. The reaction mixture was stirred at -20° C for 20 minutes and then a solution of 3- fluoro-isonicotinic acid methyl ester (500 mg, 3.22 mmol) in tetrahydrofuran (5 mL) was added. The reaction mixture was stirred at -20° C for 15 minutes and then at room temperature over the weekend. The reaction was quenched with cold saturated aqueous <n="68"/>ammonium chloride (40 mL) and extracted with diethyl ether (3x60 mL). The combined organic layer was washed with brine (75 mL), dried over anhydrous sodium sulfate, filtered and concentrated in vacuo. The residue was purified on silica gel using dichloromethane: ethyl acetate = 80:20 to 60:40 in a gradient fashion, to give the desired product as a white solid (223 mg, 54 percent). 1H NMR (300 MHz, CDCl3): δ 8.43 (m, 2H), 7.50 (t, IH)54.86 (d, 2H), 2.25 (t, IH).
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 9, p. 3322 - 3330
[2] Patent: WO2007/87135, 2007, A2, . Location in patent: Page/Page column 66
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