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[ CAS No. 850142-72-2 ] {[proInfo.proName]}

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Chemical Structure| 850142-72-2
Chemical Structure| 850142-72-2
Structure of 850142-72-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 850142-72-2 ]

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Product Details of [ 850142-72-2 ]

CAS No. :850142-72-2 MDL No. :MFCD09999156
Formula : C5H3BrFNO Boiling Point : -
Linear Structure Formula :- InChI Key :UWFUYQNHOZTXSF-UHFFFAOYSA-N
M.W : 191.99 Pubchem ID :29919875
Synonyms :

Calculated chemistry of [ 850142-72-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.92
TPSA : 33.12 ?2

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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 2.05
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.335 mg/ml ; 0.00174 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 1.01 mg/ml ; 0.00524 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.5 mg/ml ; 0.00261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 850142-72-2 ]

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 [ 850142-72-2 ]

* 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 [ 850142-72-2 ]

[ 850142-72-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 850142-72-2 ]
  • [ 74-88-4 ]
  • [ 850142-73-3 ]
YieldReaction ConditionsOperation in experiment
74% With potassium carbonate; In acetone;Reflux; To a stirring solution of 6-bromo-2-fluoropyridin-3-ol (8.80 g, 45.8 mmol) in acetone (150 mL), potassium carbonate (12.67 g, 91.67 mmol) and iodomethane (5.71 mL, 91.7 mmol) were added. The resulting mixture was stirred under reflux overnight. The contents were filtered and the solvent removed in vacuo to give a residue which was purified by automated normal-phase chromatography (0-30% EtOAc/heptane) to give 6-bromo-2-fluoro-3-methoxypyridine (7.00 g, 34.0 mmol, 74% yield) as a white solid. MS (ES+) m/z 206.0 [M+H]+. XH NMR (400 MHz, CDCI3) δ ppm 7.27 - 7.34 (m, 1H), 7.20 (dd, 1H), 3.88 - 3.95 (m, 3H).
49% With sodium methoxide; In N,N-dimethyl-formamide; at 0 - 20℃; for 12h; To a stirred solution of 6-bromo-2-fluoropyridin-3-ol (4.67 g, 24.3 mmol) and sodium methoxide (1.38 g, 25.5 mmol) in N,N-dimethylformamide (50 mL) was added methyl iodide (1.59 mL, 25.5 mmol) at 0 C, and the mixture was stirred at room temperature for 12 hours. The mixture was treated with H20 and extracted with ethyl acetate. The combined organic layer was dried and evaporated. The residue was purified by chromatography on silica gel, eluting with ethyl acetate/ hexane (1: 5 v/v), to afford the titled compound as a yellow oil (2. 43 g, 49 %). 1H) NMR (270MHz, CDC13) 8 = 7.32-7. 26 (m, 1H), 7.22-7. 15 (m, 1H), 3.90 (s, 3H) ppm. MS (EI) ; M+=205, 207
With potassium carbonate; In acetone; at 60℃; for 14h;Inert atmosphere; To a mixture of compound SI23-1 (2.00 g, 10.4 mmol, 1.00 eq) in acetone (30 mL) was added K2CO3 (2.88 g, 20.8 mmol, 2.00 eq) and CH3I (2.96 g, 20.8 mmol, 2.00 eq). The mixture was stirred at 60 C for 14 hrs. under N2 atmosphere. LC-MS (EC1719-5-P1A1) showed one peak (RT = 0.527 min) with desired MS = 205.8. The reaction mixture filtered and concentrated under reduced pressure to give a residue.Compound SI23-2 (2.10 g, crude) was obtained as a yellow solid.LCMS, EC1719-5-P1A1, RT = 0.527 min, M/Z (ESI): 205.8 (M+H)+.
With potassium carbonate; In acetone; at 60℃; for 14h;Inert atmosphere; To a mixture of compound SI23-1 (2.00 g, 10.4 mmol, 1.00 eq) in acetone (30 mL) was added K2CO3 (2.88 g, 20.8 mmol, 2.00 eq) and CH3I (2.96 g, 20.8 mmol, 2.00 eq). The mixture was stirred at 60 C for 14 hrs. under N2 atmosphere. LC-MS (EC1719-5-P1A1) showed one peak (RT = 0.527 min) with desired MS = 205.8. The reaction mixture filtered and concentrated under reduced pressure to give a residue.Compound SI23-2 (2.10 g, crude) was obtained as a yellow solid.LCMS, EC1719-5-P1A1, RT = 0.527 min, M/Z (ESI): 205.8 (M+H)+.

  • 2
  • [ 850142-72-2 ]
  • [ 124-41-4 ]
  • [ 74-88-4 ]
  • [ 850142-73-3 ]
YieldReaction ConditionsOperation in experiment
49% In DMF (N,N-dimethyl-formamide); at 0 - 25℃; for 12h; B. 6-bromo-2-fluoro-3-methoxypyridine; To a stirred solution of 6-bromo-2-fluoropyridin-3-ol (4.67 g, 24.3 mmol) and sodium methoxide (1.38 g, 25.5 mmol) in N, N dimethylformamide (50 mL) was added methyl iodide (1.59 mL, 25.5 mmol) at 0 C, and the mixture was stirred at room temperature for 12 hours. The mixture was treated with H20 and extracted with ethyl acetate. The combined organic layer was dried and evaporated. The residue was purified by chromatography on silica gel, eluting with ethyl acetate/hexane (1: 5 v/v), to afford the titled compound as a yellow oil (2.43 g, 49 %). 'H NMR (270MHz, CD13) 7.32-7. 26 (m, 1H), 7.22-7. 15 (m, 1H), 3.90 (s, 3H) ppm. MS (EI) ; M+=205, 207
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