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[ CAS No. 204203-16-7 ] {[proInfo.proName]}

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Chemical Structure| 204203-16-7
Chemical Structure| 204203-16-7
Structure of 204203-16-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 204203-16-7 ]

CAS No. :204203-16-7 MDL No. :MFCD18375270
Formula : C25H27N3 Boiling Point : -
Linear Structure Formula :- InChI Key :NAOKKJATLKPZMH-UHFFFAOYSA-N
M.W : 369.50 Pubchem ID :11238536
Synonyms :

Calculated chemistry of [ 204203-16-7 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.24
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 121.11
TPSA : 37.61 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.05
Log Po/w (XLOGP3) : 6.02
Log Po/w (WLOGP) : 6.6
Log Po/w (MLOGP) : 3.82
Log Po/w (SILICOS-IT) : 7.82
Consensus Log Po/w : 5.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.14
Solubility : 0.000271 mg/ml ; 0.000000732 mol/l
Class : Poorly soluble
Log S (Ali) : -6.59
Solubility : 0.0000954 mg/ml ; 0.000000258 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.52
Solubility : 0.000000113 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.39

Safety of [ 204203-16-7 ]

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 [ 204203-16-7 ]

* 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 [ 204203-16-7 ]
  • Downstream synthetic route of [ 204203-16-7 ]

[ 204203-16-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1129-30-2 ]
  • [ 87-62-7 ]
  • [ 204203-16-7 ]
YieldReaction ConditionsOperation in experiment
50% Reflux 1.2 Preparation of 2,6-Diacetylpyridinebis(2,6-dimethylphenylimine) (hereafter2'6 Me2PDI)[00101 ] A 250 mL round bottom flask was charged with 4.0 g of 2,6-diacetylpyridine,6.09 g (2.05 eq.) of 2,6-dimethylaniline, and 100 mL of methanol. A catalytic amount of /?-toluenesulfonic acid was added; and the reaction mixture was refluxed overnight into a Dean-Stark trap containing potassium sulfate. The reaction mixture was then cooled; and the methanol was reduced to approximately half of its starting volume. The mixture was cooled to -35 0C and the solid was filtered yielding 4.5 g (50percent) of the desired product. The filtrate can be concentrated and cooled to yield more ligand. 1H NMR (benzene-^, 200C): δ = 8.50 (d, 2H, m-Py), 7.28 (t, IH, p-Py)), 7.08 (d, 4H, m-Ar), 6.99 (t, 2H, p-Ar), 2.17 (s, 6H, CH3), 2.05 (s, 12H, Ar-CH3).
Reference: [1] Dalton Transactions, 2017, vol. 46, # 23, p. 7408 - 7411
[2] Chemistry - A European Journal, 2014, vol. 20, # 16, p. 4754 - 4761
[3] Dalton Transactions, 2013, vol. 42, # 24, p. 8802 - 8807
[4] Journal of Molecular Catalysis A: Chemical, 2011, vol. 340, # 1-2, p. 83 - 88
[5] Patent: WO2011/6044, 2011, A2, . Location in patent: Page/Page column 19-20
[6] Polyhedron, 2010, vol. 29, # 14, p. 2862 - 2866
[7] RSC Advances, 2013, vol. 3, # 48, p. 25908 - 25916
[8] Macromolecules, 2014, vol. 47, # 20, p. 7036 - 7042
  • 2
  • [ 15658-60-3 ]
  • [ 204203-16-7 ]
Reference: [1] Patent: WO2011/6044, 2011, A2,
  • 3
  • [ 943854-83-9 ]
  • [ 204203-16-7 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 44, p. 16553 - 16560
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