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[ CAS No. 854778-31-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 854778-31-7
Chemical Structure| 854778-31-7
Structure of 854778-31-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 854778-31-7 ]

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Product Details of [ 854778-31-7 ]

CAS No. :854778-31-7 MDL No. :MFCD08056358
Formula : C7H8BFO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LUJMSRVFSBMEOY-UHFFFAOYSA-N
M.W : 169.95 Pubchem ID :44558185
Synonyms :

Calculated chemistry of [ 854778-31-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.72
TPSA : 49.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : -0.07
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : -0.32
Consensus Log Po/w : 0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 3.4 mg/ml ; 0.02 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 5.03 mg/ml ; 0.0296 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.69
Solubility : 3.48 mg/ml ; 0.0205 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 854778-31-7 ]

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 [ 854778-31-7 ]

* 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 [ 854778-31-7 ]

[ 854778-31-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 103291-07-2 ]
  • [ 854778-31-7 ]
YieldReaction ConditionsOperation in experiment
35% To a solution of 7B (2.7 g, 13.1 mmol) in THF (25 mL) at -78 C. was added n-BuLi (1.6 M in hexanes, 11.0 mL, 17.7 mmol). The mixture was stirred at -78 C. for 40 min before trimethyl borate (2.7 mL, 24.3 mmol) was added. The reaction was left stirring from -78 C. to rt over 18 h. It was quenched with 1.0 N HCl (40 mL), extracted with EtOAc, washed with brine and dried over Na2SO4. After evaporation of the solvent, the crude solid product was triturated with EtOAc/hexanes (1:4). After filtration, 7C (0.75 g, 35% yield) was collected as a white solid. 1H NMR (400 MHz, Methanol-d4) delta ppm 3.86 (s, 3H) 7.03-7.45 (m, 3H).
35% To a solution of 69A (2.7 g, 13.1 mmol) in THF (25 mL) at -78 C. was added n-BuLi (1.6 M in hexanes, 11.0 mL, 17.7 mmol). The mixture was stirred at -78 C. for 40 min before trimethyl borate (2.7 mL, 24.3 mmol) was added. The reaction was left stirring from -78 C. to rt over 18 h. It was quenched with 1.0 N HCl (40 mL), extracted with EtOAc, washed with brine and dried over Na2SO4. After evaporation of the solvent, the crude solid product was triturated with EtOAc/hexanes (1:4). After filtration, 69B (0.75 g, 35% yield) was collected as a white solid. 1H NMR (400 MHz, Methanol-d4) delta ppm 3.86 (s, 3 H) 7.03-7.45 (m, 3 H).
  • 2
  • [ 854778-31-7 ]
  • [ 117902-15-5 ]
  • 3
  • [ 6627-22-1 ]
  • [ 854778-31-7 ]
  • methyl 6-(4-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tripotassium phosphate tribasic; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II) dichloromethane adduct; In N,N-dimethyl-formamide; at 60℃; for 3h;Inert atmosphere; A mixture of <strong>[6627-22-1]methyl 6-chloropyrimidine-4-carboxylate</strong> (250 mg, 1.45 mmol), (4-fluoro-3-10 methoxyphenyl)boronic acid (492 mg, 2.90 mmol), dichloro[1,1'- bis(diphenylphosphino)ferrocene]palladium dichloromethane adduct (106 mg, 0.145 mmol) and potassium phosphate (923 mg, 4.35 mmol) in DMF (12.5 mL) was purged with argon and heated in a sealed tube at 60 C for 3 h. After this time, the reaction mixture was concentrated under reduced pressure. The residue obtained was partitioned between EtOAc (50 mL) and water (50 mL), and the layers were separated. The aqueous layer was extracted with EtOAc (2 x 100 mL), and the combined organic layers were washed with water (100 mL) and brine (100 mL), dried over Na2SO4, filtered, and concentrated under reduced pressure. The residue obtained was purified twice by FCC (Silica, 0-5% 5 MeOH in DCM) to give the title compound. m/z (ES+) (M+H)+ 263.1.1H NMR (300 MHz, DMSO- d6) δ 9.41 (d, J = 1.5 Hz, 1H), 8.59 (d, J = 1.2 Hz, 1H), 8.03 (dd, J = 8.4, 2.1 Hz, 1H), 7.96 - 7.91 (m, 1H), 7.42 (dd, J = 11.1, 8.4 Hz, 1H), 3.98 (s, 3H), 3.96 (s, 3H).
With tripotassium phosphate tribasic; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II) dichloromethane adduct; In N,N-dimethyl-formamide; at 60℃; for 3h;Inert atmosphere; A mixture of <strong>[6627-22-1]methyl 6-chloropyrimidine-4-carboxylate</strong> (250 mg, 1.45 mmol), (4-fluoro-3-10 methoxyphenyl)boronic acid (492 mg, 2.90 mmol), dichloro[1,1'- bis(diphenylphosphino)ferrocene]palladium dichloromethane adduct (106 mg, 0.145 mmol) and potassium phosphate (923 mg, 4.35 mmol) in DMF (12.5 mL) was purged with argon and heated in a sealed tube at 60 C for 3 h. After this time, the reaction mixture was concentrated under reduced pressure. The residue obtained was partitioned between EtOAc (50 mL) and water (50 mL), and the layers were separated. The aqueous layer was extracted with EtOAc (2 x 100 mL), and the combined organic layers were washed with water (100 mL) and brine (100 mL), dried over Na2SO4, filtered, and concentrated under reduced pressure. The residue obtained was purified twice by FCC (Silica, 0-5% 5 MeOH in DCM) to give the title compound. m/z (ES+) (M+H)+ 263.1.1H NMR (300 MHz, DMSO- d6) δ 9.41 (d, J = 1.5 Hz, 1H), 8.59 (d, J = 1.2 Hz, 1H), 8.03 (dd, J = 8.4, 2.1 Hz, 1H), 7.96 - 7.91 (m, 1H), 7.42 (dd, J = 11.1, 8.4 Hz, 1H), 3.98 (s, 3H), 3.96 (s, 3H).
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