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[ CAS No. 341-41-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 341-41-3
Chemical Structure| 341-41-3
Structure of 341-41-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 341-41-3 ]

CAS No. :341-41-3 MDL No. :MFCD00051473
Formula : C10H6BrF Boiling Point : -
Linear Structure Formula :- InChI Key :VAUJZKBFENPOCH-UHFFFAOYSA-N
M.W : 225.06 Pubchem ID :67647
Synonyms :

Calculated chemistry of [ 341-41-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.61
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 3.96
Log Po/w (WLOGP) : 4.16
Log Po/w (MLOGP) : 4.45
Log Po/w (SILICOS-IT) : 4.06
Consensus Log Po/w : 3.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.35
Solubility : 0.0101 mg/ml ; 0.000045 mol/l
Class : Moderately soluble
Log S (Ali) : -3.66
Solubility : 0.0492 mg/ml ; 0.000219 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.21
Solubility : 0.00138 mg/ml ; 0.00000615 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.51

Safety of [ 341-41-3 ]

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 [ 341-41-3 ]

* 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 [ 341-41-3 ]
  • Downstream synthetic route of [ 341-41-3 ]

[ 341-41-3 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 321-38-0 ]
  • [ 341-41-3 ]
YieldReaction ConditionsOperation in experiment
91.5% for 2 h; Reflux 1-Fluoronaphthalene (20.0 g, 0.137 mol) and carbon tetrachloride (120.0 mL) were added to a 500 mL one-necked flask, and bromine (10.9 g, 0.068 mol) was added dropwise and refluxed for 2 h. After completion of the reaction, the concentrated solution was concentrated under reduced pressure, and the concentrated solution was poured into methanol (80.0 mL). The solid was precipitated at room temperature overnight, and 28.2 g of 1-bromo-4-fluoronaphthalene. The yield was 91.5percent.
Reference: [1] Patent: CN106478376, 2017, A, . Location in patent: Paragraph 0009; 0020; 0021; 0029; 0030; 0038; 0039; 0047
[2] Journal of Medicinal Chemistry, 2004, vol. 47, # 6, p. 1575 - 1586
[3] Justus Liebigs Annalen der Chemie, 1931, vol. 487, p. 270,282
[4] Patent: US2001/49379, 2001, A1,
[5] Patent: US6211208, 2001, B1,
  • 2
  • [ 56-23-5 ]
  • [ 321-38-0 ]
  • [ 7726-95-6 ]
  • [ 341-41-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1931, vol. 487, p. 270,282
  • 3
  • [ 341-41-3 ]
  • [ 438-32-4 ]
Reference: [1] Nature Chemistry, 2017, vol. 9, # 7, p. 681 - 688
  • 4
  • [ 341-41-3 ]
  • [ 315-53-7 ]
Reference: [1] Patent: CN106478376, 2017, A,
[2] Patent: CN106478376, 2017, A,
  • 5
  • [ 5419-55-6 ]
  • [ 341-41-3 ]
  • [ 182344-25-8 ]
YieldReaction ConditionsOperation in experiment
90.2% With n-butyllithium In tetrahydrofuran at -78 - 20℃; for 0.5 h; In a 500 mL three-necked flask, 1-bromo-4-fluoronaphthalene (27.9 g, 0.124 mol) was dissolved in anhydrous tetrahydrofuran (200.0 mL), triisopropyl borate (26.8 g, 0.142 mol) was added, cooled to -78 ° C, n-butyllithium (9.5 g, 0.149 mol) was added at -78 ° C for 0.5 h and then returned to room temperature. The reaction was quenched by adding saturated aqueous ammonium chloride solution. The pH was strongly acidic and extracted with ethyl acetate (200.0 mL × 3). The organic phases were combined, washed with saturated brine, dried over anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure. The residue was beaten with n-hexane and filtered to obtain 21.2 g of a 4-fluoronaphthalene-1-boronic acid solid in a yield of 90.2percent.
Reference: [1] Patent: CN106478376, 2017, A, . Location in patent: Paragraph 0022-0024; 0049-0051; 0076-0078; 0085-0087
  • 6
  • [ 688-74-4 ]
  • [ 341-41-3 ]
  • [ 182344-25-8 ]
YieldReaction ConditionsOperation in experiment
90% With n-butyllithium In tetrahydrofuran at -78 - 20℃; for 0.5 h; In a 500 mL three-necked flask, 1-bromo-4-fluoronaphthalene (28.1 g, 0.125 mol) was dissolved in anhydrous tetrahydrofuran (200.0 mL), tri-n-butyl borate (35.9 g, 0.156 mol) was added, cooled to -78 ° C, n-butyllithium (10.4 g, 0.162 mol) was added to the solution at -78 ° C for 0.5 h and then returned to room temperature. The reaction was quenched by the addition of saturated aqueous ammonium chloride solution. The pH was strongly acidic and extracted with ethyl acetate (200.0 mL × 3). The combined organic phase was washed with saturated brine and dried over anhydrous sodium sulfate. The solvent was distilled off under reduced pressure. The residue was beaten with n-hexane and filtered to give 21.3 g of 4-fluoronaphthalene-1-boronic acid in 90percent yield.
Reference: [1] Patent: CN106478376, 2017, A, . Location in patent: Paragraph 0031; 0032; 0033; 0058; 0059; 0060
  • 7
  • [ 121-43-7 ]
  • [ 341-41-3 ]
  • [ 182344-25-8 ]
YieldReaction ConditionsOperation in experiment
88.6% With n-butyllithium In tetrahydrofuran at -78 - 20℃; for 1 h; In a 500 mL three-necked flask, 1-bromo-4-fluoronaphthalene (24.6 g, 0.109 mol) was dissolved in anhydrous tetrahydrofuran (200.0 mL), trimethyl borate (12.5 g, 0.120 mol) was added, cooled to -78 ° C, n-butyllithium (7.7 g, 0.120mol). After 1 h at -78 ° C, the reaction was allowed to recover to room temperature. The reaction was quenched by the addition of saturated aqueous ammonium chloride solution. The pH was strongly acidic and extracted with ethyl acetate (200.0 mL × 3). The combined organic phase was washed with saturated brine and dried over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure. The residue was slurried with n-hexane and filtered to obtain 18.4 g of a 4-fluoronaphthalene-1-boronic acid solid in a yield of 88.6percent.
Reference: [1] Patent: CN106478376, 2017, A, . Location in patent: Paragraph 0043; 0044; 0045; 0067; 0068; 0069
  • 8
  • [ 150-46-9 ]
  • [ 341-41-3 ]
  • [ 182344-25-8 ]
Reference: [1] Patent: US2001/49379, 2001, A1,
  • 9
  • [ 150-46-9 ]
  • [ 341-41-3 ]
  • [ 182344-25-8 ]
Reference: [1] Patent: US6211208, 2001, B1,
  • 10
  • [ 341-41-3 ]
  • [ 182344-25-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 6, p. 1575 - 1586
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