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[ CAS No. 412018-50-9 ] {[proInfo.proName]}

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Chemical Structure| 412018-50-9
Chemical Structure| 412018-50-9
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Product Details of [ 412018-50-9 ]

CAS No. :412018-50-9 MDL No. :MFCD11847148
Formula : C7H5Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :XOEFQKGFPDZVKF-UHFFFAOYSA-N
M.W :190.03 Pubchem ID :53402463
Synonyms :

Calculated chemistry of [ 412018-50-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.45
TPSA : 29.96 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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.236 mg/ml ; 0.00124 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.351 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0483 mg/ml ; 0.000254 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 412018-50-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 412018-50-9 ]

* 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 [ 412018-50-9 ]
  • Downstream synthetic route of [ 412018-50-9 ]

[ 412018-50-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 873936-98-2 ]
  • [ 75-16-1 ]
  • [ 412018-50-9 ]
Reference: [1] Patent: US2012/122843, 2012, A1, . Location in patent: Page/Page column 24
  • 2
  • [ 917-64-6 ]
  • [ 873936-98-2 ]
  • [ 412018-50-9 ]
YieldReaction ConditionsOperation in experiment
205 mg at 70℃; for 72 h; To a solution of the compound [151-1] obtained in the process (1) (487 mg) in tetrahydrofuran (10 mL) was added 2M diethyl ether solution of methylmagnesium iodide (1.24 mL) at 0°C, and then the reaction mixture was stirred at 70°C for 72 hours. To the reaction mixture was added an aqueous solution of ammonium chloride, and the reaction mixture was extracted with ethyl acetate. The obtained organic layer was dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure. The obtained residue was purified by silica gel column chromatography to give the titled compound (205 mg) as a colorless oil. 1H-NMR (400 MHz, CDCl3) δ: 7.93 (1H, d, J = 8.1 Hz), 7.37 (1H, d, J = 8.1 Hz), 2.71 (3H, s). ESI-MS found: 190 [M+H]+
205 mg at 0 - 70℃; for 72 h; (2) Synthesis of 1-(2,6-dichloropyridin-3-yl)ethanone [108-2] (hereinafter referred to as a compound [108-2]) The compound [108-1] (487 mg) was dissolved in tetrahydrofuran (10 mL). To the solution was added 2.0M diethyl ether solution of methylmagnesium iodide (1.24 mL) at 0°C, and the mixture was then stirred at 70°C for 72 hours. The reaction mixture was quenched with a saturated aqueous solution of ammonium chloride, and extracted with ethyl acetate. The obtained organic layer was sequentially washed with water and brine, dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure. The obtained residue was purified by silica gel column chromatography to give the titled compound (205 mg) as a colorless oil. 1H-NMR (400 MHz, CDCl3) δ: 7.93 (1H, d, J = 8.1 Hz), 7.37 (1H, d, J = 8.1 Hz), 2.71 (3H, s).
Reference: [1] Patent: EP2669270, 2013, A1, . Location in patent: Paragraph 0880-0882
[2] Patent: EP2878594, 2015, A1, . Location in patent: Paragraph 0873; 0874
[3] Patent: WO2016/57834, 2016, A1, . Location in patent: Paragraph 000591; 000601
  • 3
  • [ 38496-18-3 ]
  • [ 75-16-1 ]
  • [ 412018-50-9 ]
Reference: [1] Patent: WO2017/9798, 2017, A1, . Location in patent: Page/Page column 82; 83
  • 4
  • [ 38496-18-3 ]
  • [ 412018-50-9 ]
Reference: [1] Patent: EP2669270, 2013, A1,
[2] Patent: EP2878594, 2015, A1,
[3] Patent: WO2016/57834, 2016, A1,
  • 5
  • [ 58584-83-1 ]
  • [ 412018-50-9 ]
Reference: [1] Patent: US2012/122843, 2012, A1,
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