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[ CAS No. 58584-94-4 ] {[proInfo.proName]}

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Chemical Structure| 58584-94-4
Chemical Structure| 58584-94-4
Structure of 58584-94-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 58584-94-4 ]

CAS No. :58584-94-4 MDL No. :MFCD00137847
Formula : C6H5Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :KNIKCOPEHZTQJV-UHFFFAOYSA-N
M.W : 162.02 Pubchem ID :817088
Synonyms :

Calculated chemistry of [ 58584-94-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.22
TPSA : 12.89 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) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.0783 mg/ml ; 0.000483 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.135 mg/ml ; 0.000831 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.63
Solubility : 0.0377 mg/ml ; 0.000233 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 58584-94-4 ]

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 [ 58584-94-4 ]

* 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 [ 58584-94-4 ]
  • Downstream synthetic route of [ 58584-94-4 ]

[ 58584-94-4 ] Synthesis Path-Upstream   1~17

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Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 15, p. 4793 - 4796
[2] Journal of Organic Chemistry, 1991, vol. 56, # 15, p. 4793 - 4796
[3] Patent: WO2009/24905, 2009, A1, . Location in patent: Page/Page column 73
[4] Patent: US2011/46170, 2011, A1, . Location in patent: Page/Page column 19
[5] Patent: US2011/212998, 2011, A1, . Location in patent: Page/Page column 26-27
[6] Journal of Medicinal Chemistry, 2014, vol. 57, # 1, p. 110 - 130
[7] Patent: WO2009/109872, 2009, A1, . Location in patent: Page/Page column 27
[8] Patent: WO2009/109907, 2009, A1, . Location in patent: Page/Page column 47-48
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  • [ 2402-78-0 ]
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Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 15, p. 4793 - 4796
[2] Journal of Organic Chemistry, 1991, vol. 56, # 15, p. 4793 - 4796
[3] Patent: WO2009/24905, 2009, A1, . Location in patent: Page/Page column 73
[4] Patent: US2011/46170, 2011, A1, . Location in patent: Page/Page column 19
[5] Patent: US2011/212998, 2011, A1, . Location in patent: Page/Page column 26-27
[6] Journal of Medicinal Chemistry, 2014, vol. 57, # 1, p. 110 - 130
[7] Patent: WO2009/109872, 2009, A1, . Location in patent: Page/Page column 27
[8] Patent: WO2009/109907, 2009, A1, . Location in patent: Page/Page column 47-48
  • 3
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Reference: [1] Patent: WO2015/76800, 2015, A1, . Location in patent: Page/Page column 248
  • 4
  • [ 20173-49-3 ]
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YieldReaction ConditionsOperation in experiment
68% With triethylamine In dichloromethane; chlorobenzene Preparation Example 11
2,6-Dichloro-3-methyl-pyridine
101.5 g (0.50 mol) of o-phthaloyl chloride in 50 ml of chlorobenzene are added dropwise under nitrogen to a solution of 35.9 g (0.25 mol) of 2-chloro-5-methylpyridine-1-oxide and 50.6 g (0.50 mol) of triethylamine in 200 ml of chlorobenzene in the course of 30 min.
The mixture is subsequently heated under reflux for a further 12 hours, then the precipitate is filtered off with suction, the filter cake is washed with 50 ml of methylene chloride and the solvent is removed by distillation.
The bottom is subjected to steam distillation, the pH of 6 being maintained by continuously adding 45 per cent sodium hydroxide solution.
The distillate is extracted three times using 100 ml of methylene chloride each time, the solvent is removed by distillation and the residue is recrystallized from hexane.
Yield: 32.2 g (68percent) of 2,6-dichloro-3-methylpyridine.
Reference: [1] Patent: US5334724, 1994, A,
  • 5
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Reference: [1] Synlett, 2000, # 5, p. 713 - 715
  • 6
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Reference: [1] Patent: WO2010/145197, 2010, A1, . Location in patent: Page/Page column 51
[2] Patent: WO2005/103049, 2005, A1, . Location in patent: Page/Page column 72-73
  • 7
  • [ 91668-83-6 ]
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Reference: [1] European Journal of Organic Chemistry, 2012, # 35, p. 6940 - 6952
[2] Patent: WO2005/103049, 2005, A1, . Location in patent: Page/Page column 71-72
  • 8
  • [ 29553-51-3 ]
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Reference: [1] Bioorganic and Medicinal Chemistry, 2002, vol. 10, # 6, p. 1793 - 1804
  • 9
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Reference: [1] European Journal of Organic Chemistry, 2012, # 35, p. 6940 - 6952
  • 10
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Reference: [1] European Journal of Organic Chemistry, 2012, # 35, p. 6940 - 6952
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Reference: [1] European Journal of Organic Chemistry, 2012, # 35, p. 6940 - 6952
  • 12
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Reference: [1] Patent: WO2005/103049, 2005, A1,
  • 13
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Reference: [1] Bioorganic and Medicinal Chemistry, 2002, vol. 10, # 6, p. 1793 - 1804
  • 14
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  • [ 58596-88-6 ]
Reference: [1] Patent: WO2005/103049, 2005, A1, . Location in patent: Page/Page column 73
  • 15
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  • [ 132097-09-7 ]
Reference: [1] European Journal of Organic Chemistry, 2012, # 35, p. 6940 - 6952
[2] Patent: WO2005/103049, 2005, A1, . Location in patent: Page/Page column 71-72
  • 16
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Reference: [1] European Journal of Organic Chemistry, 2012, # 35, p. 6940 - 6952
  • 17
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  • [ 202217-19-4 ]
Reference: [1] Patent: WO2005/103049, 2005, A1,
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