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[ CAS No. 6942-37-6 ] {[proInfo.proName]}

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Chemical Structure| 6942-37-6
Chemical Structure| 6942-37-6
Structure of 6942-37-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6942-37-6 ]

CAS No. :6942-37-6 MDL No. :MFCD00085568
Formula : C8H8BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OFDWPQOLEQDJIX-UHFFFAOYSA-N
M.W : 230.06 Pubchem ID :245495
Synonyms :

Calculated chemistry of [ 6942-37-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.83
TPSA : 52.32 ?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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.122 mg/ml ; 0.000531 mol/l
Class : Soluble
Log S (Ali) : -3.57
Solubility : 0.0625 mg/ml ; 0.000272 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.244 mg/ml ; 0.00106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 6942-37-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2810
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 6942-37-6 ]

* 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 [ 6942-37-6 ]

[ 6942-37-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1002309-48-9 ]
  • [ 6942-37-6 ]
  • methyl 5-amino-2-(1-cyclobutyl-1H-pyrazol-4-yl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With dichlorobis(triphenylphosphine)palladium(II); potassium carbonate; In 1,2-dimethoxyethane; water; at 90℃;Inert atmosphere; methyl 5-amino-2-bromobenzoate (Int 1A, 4.21 g, 18.3 mmol), <strong>[1002309-48-9]1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole</strong> (5.00 g, 20.2 mmol) and potassium carbonate (8.36 g, 60.5 mmol) were dissolved in 1 ,2-dimethoxyethane (67 mL) and water (33 mL) under an atmosphere of nitrogen. Pd(PPh3)2Cl2 (155 mg, 0.22 mmol) was added and the reaction mixture heated at 90 C until completion. The reaction was cooled to RT, diluted with water (100 mL) and extracted with ethyl acetate (75 mL). The organic layer was washed with water (50 mL), brine (50 mL), dried (Na2S04), filtered and concentrated at reduced pressure. The crude product was purified by Biotage Isolera chromatography to give the title compound (4.34 g, 87% yield) as a yellow oil. 1H NMR (500 MHz, DMSO-d6) delta [ppm] 7.73 (d, J = 0.7 Hz, 1 H), 7.37 (d, J = 0.6 Hz, 1 H), 7.11 (d, J = 8.3 Hz, 1 H), 6.80 (d, J = 2.5 Hz, 1 H), 6.70 (dd, J = 8.3, 2.5 Hz, 1 H), 5.31 (s, 2H), 4.86 - 4.73 (m, 1 H), 3.69 (s, 3H), 2.48 -2.31 (m, 4H), 1.83 - 1.71 (m, 2H). LCMS (method 4): Rt = 0.94 min, MS (ESIpos) m/z = 272 (M+H)
9.61 g With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate; In 1,2-dimethoxyethane; water; at 90℃;Inert atmosphere; Under an atmosphere of nitrogen to a mixture of methyl 5-amino-2-bromobenzoate (Int. 1A, 11.5 g, 50.38 mmol), <strong>[1002309-48-9]1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole</strong> (15.0 g, 60.45 mmol) and potassium carbonate (22.98 g, 166.24 mmol) in 1,2-dimethoxyethane (183 mL) and water (91 mL) was added Pd(PPh3)2Cl2 (425 mg, 0.61 mmol) and the reaction mixture heated at 90 C. until completion. The reaction was cooled to RT, diluted with water (200 mL) and extracted with ethyl acetate (150 mL). The organic layer was washed with water (100 mL), brine (100 mL), dried (Na2SO4), filtered and concentrated at reduced pressure. The residue was purified by Biotage Isolera chromatography (using a gradient of eluents; 0-40% EE in heptane) to give the title compound (9.61 g, 70% yield) as a golden oil. 1H NMR (500 MHz, DMSO-d6) delta [ppm] 7.73 (d, J=0.7 Hz, 1H), 7.37 (d, J=0.6 Hz, 1H), 7.11 (d, J=8.3 Hz, 1H), 6.80 (d, J=2.5 Hz, 1H), 6.70 (dd, J=8.3, 2.5 Hz, 1H), 5.31 (s, 2H), 4.86-4.73 (m, 1H), 3.69 (s, 3H), 2.48-2.31 (m, 4H), 1.83-1.71 (m, 2H). LCMS (method 3): Rt=0.88 min; MS (ESIPos) m/z=272.8 (M+H)+.
  • 2
  • [ 6942-37-6 ]
  • [ 612845-44-0 ]
  • methyl 5-amino-2-(6-ethoxypyridin-3-yl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dichlorobis(triphenylphosphine)palladium(II); potassium carbonate; In 1,2-dimethoxyethane; water; at 90℃; Under an atmosphere of nitrogen, methyl 5-amino-2-bromobenzoate (Int 1A, 1.0 g, 4.35 mmol), <strong>[612845-44-0](6-ethoxypyridin-3-yl)boronic acid</strong> (1.09 mg, 6.52 mmol) and potassium carbonate (1.98 g, 14.3 mmol) were dissolved in 1 ,2-dimethoxyethane (15.8 mL) and water (7.8 mL). Pd(PPh3)2Cl2 (36.7 mg, 0.052 mmol) was added and the reaction mixture heated at 90 C until completion. The reaction mixture was cooled to RT, diluted with water (30 mL) and extracted with ethyl acetate (20 mL). The organic layer was washed with water (15 mL), brine (15 mL), dried (Na2S04), filtered and concentrated at reduced pressure to give the title compound (1.37 g, 115% yield, approximately 87% purity) as a yellow solid. The material was used in the next step without further purification. LCMS (method 4): Rt = 1.03 min, MS (ESIpos) m/z = 273 (M+H)
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