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[ CAS No. 875664-38-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 875664-38-3
Chemical Structure| 875664-38-3
Chemical Structure| 875664-38-3
Structure of 875664-38-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 875664-38-3 ]

CAS No. :875664-38-3 MDL No. :MFCD07777160
Formula : C7H5BrF2 Boiling Point : -
Linear Structure Formula :- InChI Key :FKEURBCLFHOBDM-UHFFFAOYSA-N
M.W : 207.02 Pubchem ID :44890785
Synonyms :

Calculated chemistry of [ 875664-38-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.02
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 3.18
Log Po/w (WLOGP) : 3.88
Log Po/w (MLOGP) : 4.22
Log Po/w (SILICOS-IT) : 3.81
Consensus Log Po/w : 3.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0556 mg/ml ; 0.000269 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.292 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.013 mg/ml ; 0.000063 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 875664-38-3 ]

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 [ 875664-38-3 ]

* 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 [ 875664-38-3 ]
  • Downstream synthetic route of [ 875664-38-3 ]

[ 875664-38-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2927-34-6 ]
  • [ 875664-38-3 ]
YieldReaction ConditionsOperation in experiment
83% for 12 h; Cooling with ice Step 1: l-Bromo-4,5-difluoro-2-methylbenzene (16). To a ice cooled flask containing 3,4-difluorotoluene 15 (27 g, 210 mmol) and iron powder (600 mg, 10 mmol) was added dropwise Br2 (40 g, 250 mmol). The reaction was stirred for 12 h while it was slowly warmed to RT. Water was added and the resulting mixture was extracted with diethyl ether. The ether layer was washed with sodium thiosulfate solution, brine and dried over Na2S04. Removal of ether gave the desired bromotoluene 16 (36 g, 83percent). -NMR (400MHz, DMSO-d6):D D 8 7.78 (t, 1H), 7.52 (t, 1H), 2.29 (s, 3H).
Reference: [1] Patent: WO2017/4608, 2017, A1, . Location in patent: Paragraph 0133
[2] Patent: US2011/112158, 2011, A1, . Location in patent: Page/Page column 9
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