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[ CAS No. 261723-32-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 261723-32-4
Chemical Structure| 261723-32-4
Chemical Structure| 261723-32-4
Structure of 261723-32-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 261723-32-4 ]

CAS No. :261723-32-4 MDL No. :MFCD09842441
Formula : C7H6BrFO Boiling Point : -
Linear Structure Formula :- InChI Key :LIZLYZVAYZQVPG-UHFFFAOYSA-N
M.W : 205.02 Pubchem ID :26985646
Synonyms :

Calculated chemistry of [ 261723-32-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.23
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.467 mg/ml ; 0.00228 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 2.73 mg/ml ; 0.0133 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0887 mg/ml ; 0.000433 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 261723-32-4 ]

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 [ 261723-32-4 ]

* 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 [ 261723-32-4 ]
  • Downstream synthetic route of [ 261723-32-4 ]

[ 261723-32-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 261723-32-4 ]
  • [ 149947-15-9 ]
YieldReaction ConditionsOperation in experiment
83% With manganese(IV) oxide In dichloromethane at 45℃; To a solution of (3-bromo-2-fluoro-phenyl)methanol (2.750 g, 13.413 mmol) in dichloromethane (50 mL) was added manganese dioxide (9.32 g, 107.31 mmol) and the resulting mixture was stirred at 45°C overnight. Once complete, the reaction was filtered through diatomaceous earth and washed with dichloromethane to obtain 3-bromo-2-fluoro-benzaldehyde as a white solid (2.24 g, 83percent). lU NMR (400 MHz, DMSO-i ) δ 10.19 (dt, = 1.3, 0.7 Hz, 1H), 8.05 (tdd, = 6.8, 3.1, 1.5 Hz, 1H), 7.85 (ddt, = 7.9, 6.4, 1.5 Hz, 1H), 7.37 (tdt, = 7.8, 1.6, 0.8 Hz, 1H).
Reference: [1] Patent: WO2015/52226, 2015, A1, . Location in patent: Paragraph 0379
[2] Organic Letters, 2017, vol. 19, # 5, p. 1112 - 1115
[3] Patent: US2008/114167, 2008, A1, . Location in patent: Page/Page column 120
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