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[ CAS No. 206362-80-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 206362-80-3
Chemical Structure| 206362-80-3
Chemical Structure| 206362-80-3
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Product Details of [ 206362-80-3 ]

CAS No. :206362-80-3 MDL No. :MFCD04115859
Formula : C7H5BrClF Boiling Point : -
Linear Structure Formula :- InChI Key :CNUYBEIHDWMLSD-UHFFFAOYSA-N
M.W : 223.47 Pubchem ID :2783136
Synonyms :

Calculated chemistry of [ 206362-80-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.25
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 3.66
Log Po/w (WLOGP) : 3.64
Log Po/w (MLOGP) : 4.1
Log Po/w (SILICOS-IT) : 3.89
Consensus Log Po/w : 3.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.91
Solubility : 0.0275 mg/ml ; 0.000123 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.1 mg/ml ; 0.000448 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.0062 mg/ml ; 0.0000277 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.74

Safety of [ 206362-80-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 206362-80-3 ]

* 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 [ 206362-80-3 ]
  • Downstream synthetic route of [ 206362-80-3 ]

[ 206362-80-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 202925-10-8 ]
  • [ 206362-80-3 ]
YieldReaction ConditionsOperation in experiment
85% With bromine; triphenylphosphine In ethanol; dichloromethane at 0℃; for 0.5 h; Step 1:
4-(bromomethyl)-1-chloro-2-fluorobenzene
,To a solution of triphenylphosphine (27.8 g, 0.103 mol) in CH2Cl2 (200 mL), bromine (16.5 g, 0.103 mol) was added dropwise at 0°C under stirring.
Upon completion of the addition, the resultant was stirred for 10 minutes. (4-Chloro-3-fluorophenyl)methanol (15.8 g, 0.098mol) was then added.
The resultnat was stirred for 30 minutes.
The reaction was quenched with ethanol, poured into saturated sodium bicarbonate solution, and extracted with CH2Cl2.
The organic phase was dried over anhydrous sodium sulfate, filtered, concentrated, and purified by silica gel column chromatography to give 4-(bromomethyl)-1-chloro-2-fluorobenzene (18.6 g, 85percent yield).
1H-NMR (400 MHz, CDCl3):δ= 7.27 (t, J = 7.9Hz, 1H), 7.10 (dd, J= 7.9 Hz, 2.1 Hz, 1H), 7.04-6.99 (m, 1H), 4.32 (s, 2H).
Reference: [1] Patent: EP2952510, 2015, A1, . Location in patent: Paragraph 0185
  • 2
  • [ 106-96-7 ]
  • [ 206362-77-8 ]
  • [ 206362-80-3 ]
Reference: [1] Journal of Fluorine Chemistry, 1998, vol. 88, # 2, p. 143 - 151
  • 3
  • [ 106-95-6 ]
  • [ 206362-77-8 ]
  • [ 206362-80-3 ]
Reference: [1] Journal of Fluorine Chemistry, 1998, vol. 88, # 2, p. 143 - 151
[2] Journal of Fluorine Chemistry, 1998, vol. 88, # 2, p. 143 - 151
  • 4
  • [ 206362-80-3 ]
  • [ 251570-03-3 ]
YieldReaction ConditionsOperation in experiment
93% for 1.5 h; Reflux To a boiling solution of 4-chloro-3-flurorobenzyl bromide (1Og, 44.8mmol) in absolute ethanol (40 ml) was added a solution of potassium cyanide (2.9g, 44.8mmol) in water (6ml). The mixture was refluxed for 1.5 hours, then most of the ethanol was distilled off under reduced pressure and the cooled residue poured into water. The solution was extracted three times with ether. The combined organic layers were washed with brine, dried and concentrated into dryness to give the titled product (7.8g, 93percent yield)1H NMR (300 MHz, DMSO-d6) 4.09 (s, 2H), 7.25 (ddd, J= 0.8, 2.0, 8.2 Hz, IH), 7.43 (dd, J= 2.0, 10.0 Hz, IH), 7.64 (t, J=8.2 Hz, IH).MS (ESI") m/z 168 (M-I)
93% for 1.5 h; Reflux To a boiling solution of 4-chloro-3-flurorobenzyl bromide (1Og, 44.8mmol) in absolute ethanol (40 ml) was added a solution of potassium cyanide (2.9g, 44.8mmol) in water (6ml). The mixture was refluxed for 1.5 hours, then most of the ethanol was distilled off under reduced pressure and the cooled residue poured into water. The solution was extracted three times with ether. The combined organic layers were washed with brine, dried and concentrated into dryness to give the titled product (7.8g, 93percent yield)1H NMR (300 MHz, DMS(W5) 4.09 (s, 2H), 7.25 (ddd, J= 0.8, 2.0, 8.2 Hz, IH), 7.43 (dd, J= 2.0, 10.0 Hz, IH), 7.64 (t, J =8.2 Hz, IH).MS (ESF) m/z 168 (M-I)
93% for 1.5 h; Reflux To a boiling solution of 4-chloro-3-flurorobenzyl bromide (1Og, 44.8mmol) in absolute ethanol (40 ml) was added a solution of potassium cyanide (2.9g, 44.8mmol) in water (6ml). The mixture was refluxed for 1.5 hours, then most of the ethanol was distilled off under reduced pressure and the cooled residue poured into water. The solution was extracted three times with ether. The combined organic layers were washed with brine, dried and concentrated into dryness to give the titled product (7.8g, 93percent yield) 1H NMR (300 MHz, DMSO-d6) 4.09 (s, 2H), 7.25 (ddd, J= 0.8, 2.0, 8.2 Hz, IH), 7.43 (dd, J= 2.0, 10.0 Hz, IH), 7.64 (t, J =8.2 Hz, IH).MS (ESI") m/z 168 (M-I)
Reference: [1] Patent: WO2010/31, 2010, A1, . Location in patent: Page/Page column 55
[2] Patent: WO2010/32, 2010, A1, . Location in patent: Page/Page column 54
[3] Patent: WO2010/30, 2010, A1, . Location in patent: Page/Page column 47-48
  • 5
  • [ 151-50-8 ]
  • [ 206362-80-3 ]
  • [ 251570-03-3 ]
YieldReaction ConditionsOperation in experiment
61.2% for 1 h; Example 26; (4-(4-chloro-3-fluorophenvπpiperidin-4-yl)(4-((5RJR)-7-hydroxy-5-methyl-6.7-dihvdro-5H- cvclopenta[dlpyrimidin-4-yDpiperazin- 1 -vPmethanone; Step 1:; KCN (1.25 g, 19.2 mmol) was added to a solution of 4-(bromomethyl)-l- chloro-2-fluorobenzene (3.90 g, 17.5 mmol) in DMSO (60 mL). Several milliliters of H2O were added to help dissolve the KCN. After 1 hour, the reaction mixture was diluted with H2O and extracted with EtOAc. The extracts were dried (Na2SO4), filtered, and concentrated. The crude product was flashed on silica (Biotage 4OM, 9:1 to 4:1 hex:EtOAc) to give 2-(4-chloro-3- fluorophenyl)acetonitrile (1.81 g, 61.2percent yield) as a yellow crystalline solid.
Reference: [1] Patent: WO2008/6040, 2008, A1, . Location in patent: Page/Page column 114
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