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[ CAS No. 374564-35-9 ] {[proInfo.proName]}

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Chemical Structure| 374564-35-9
Chemical Structure| 374564-35-9
Structure of 374564-35-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 374564-35-9 ]

CAS No. :374564-35-9 MDL No. :MFCD02093978
Formula : C6H4BBrF3K Boiling Point : -
Linear Structure Formula :- InChI Key :YTSKPQQWISZEQO-UHFFFAOYSA-N
M.W : 262.90 Pubchem ID :23674779
Synonyms :

Calculated chemistry of [ 374564-35-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.85
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.13
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 3.53
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.38
Solubility : 0.0111 mg/ml ; 0.0000421 mol/l
Class : Moderately soluble
Log S (Ali) : -3.84
Solubility : 0.0383 mg/ml ; 0.000146 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.14
Solubility : 0.0191 mg/ml ; 0.0000726 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 374564-35-9 ]

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 [ 374564-35-9 ]

* 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 [ 374564-35-9 ]
  • Downstream synthetic route of [ 374564-35-9 ]

[ 374564-35-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 78-82-0 ]
  • [ 374564-35-9 ]
  • [ 49660-93-7 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 11, p. 5273 - 5281
  • 2
  • [ 7732-18-5 ]
  • [ 374564-35-9 ]
  • [ 5467-74-3 ]
YieldReaction ConditionsOperation in experiment
74% at 25℃; for 0.75 h; General procedure: In a flask containing the appropriate potassiumorganotrifluoroborate (0.5 mmol) in distilled water(1 mL) was added montmorillonite K10 (150percent m/m). Themixture was stirred for the time indicated in Scheme 1at room temperature. After this period, the mixture wasextracted with EtOAc (3 × 10 mL) and the organic phasewas washed with water (2 × 15 mL). The organic phasewas dried over anhydrous MgSO4, filtered and the solventwas removed in vacuo to yield the corresponding boronicacids 2a-o.
Reference: [1] Journal of the Brazilian Chemical Society, 2018, vol. 29, # 9, p. 1777 - 1785
  • 3
  • [ 374564-35-9 ]
  • [ 5467-74-3 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 19, p. 7364 - 7369
  • 4
  • [ 673-41-6 ]
  • [ 374564-35-9 ]
  • [ 23055-77-8 ]
Reference: [1] Green Chemistry, 2012, vol. 14, # 2, p. 317 - 320
  • 5
  • [ 5467-74-3 ]
  • [ 374564-35-9 ]
YieldReaction ConditionsOperation in experiment
87% With potassium hydrogenfluoride In methanol; water at 0℃; for 0.5 h; General procedure: To a solution of the appropriate boronic acid, 1a-j (5 mmol) in MeOH (10 mL) was added dropwise a solution of KHF2 (1.56 g, 20 mmol) in H2O (8 mL) using an addition funnel. The mixture was stirred for 30 min and concentrated under high vacuum. The residual solid was extracted with four portions of 20percent MeOH in acetone. The combined extracts were concentrated close to the saturation point and Et2O was added until no more precipitation was observed. The solid was collected, washed with two portions of Et2O, and dried under high vacuum to give the corresponding products sufficiently pure for characterization.
Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 47, p. 15792 - 15793
[2] Tetrahedron Letters, 2012, vol. 53, # 32, p. 4240 - 4242
  • 6
  • [ 106-37-6 ]
  • [ 374564-35-9 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 19, p. 4330 - 4333
  • 7
  • [ 5467-74-3 ]
  • [ 374564-35-9 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 38, p. 14012 - 14015
[2] European Journal of Organic Chemistry, 2013, # 22, p. 4909 - 4917
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