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[ CAS No. 33216-52-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 33216-52-3
Chemical Structure| 33216-52-3
Structure of 33216-52-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 33216-52-3 ]

CAS No. :33216-52-3 MDL No. :MFCD00051685
Formula : C5H2Cl3N Boiling Point : -
Linear Structure Formula :- InChI Key :KKWRVUBDCJQHBZ-UHFFFAOYSA-N
M.W : 182.44 Pubchem ID :3786531
Synonyms :
3,4,5-threechlorine pyridine

Calculated chemistry of [ 33216-52-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.27
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) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.74
Log Po/w (WLOGP) : 3.04
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 2.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.118 mg/ml ; 0.000645 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.394 mg/ml ; 0.00216 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0245 mg/ml ; 0.000134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 33216-52-3 ]

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 [ 33216-52-3 ]

* 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 [ 33216-52-3 ]
  • Downstream synthetic route of [ 33216-52-3 ]

[ 33216-52-3 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 110-86-1 ]
  • [ 33216-52-3 ]
Reference: [1] Journal of the Chemical Society, 1898, vol. 73, p. 437
[2] Journal of the Chemical Society, 1898, vol. 73, p. 437
[3] American Chemical Journal, 1886, vol. 8, p. 312,313
  • 2
  • [ 17228-71-6 ]
  • [ 33216-52-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1932, vol. 494, p. 284,300
  • 3
  • [ 7647-01-0 ]
  • [ 26482-55-3 ]
  • [ 626-61-9 ]
  • [ 33216-52-3 ]
  • [ 22889-78-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 4
  • [ 110-86-1 ]
  • [ 7782-50-5 ]
  • [ 626-60-8 ]
  • [ 33216-52-3 ]
  • [ 2176-62-7 ]
  • [ 2457-47-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1939, vol. 58, p. 709,721
[2] Roczniki Chemii, 1938, vol. 18, p. 39,41[3] Chem. Zentralbl., 1939, vol. 110, # I, p. 1366
  • 5
  • [ 5439-04-3 ]
  • [ 56-81-5 ]
  • [ 33216-52-3 ]
Reference: [1] Journal of the Chemical Society, 1905, vol. 87, p. 801[2] Journal of the Chemical Society, 1908, vol. 93, p. 1993
  • 6
  • [ 33216-52-3 ]
  • [ 17228-71-6 ]
Reference: [1] Journal of the Chemical Society, 1911, vol. 99, p. 1682
  • 7
  • [ 33216-52-3 ]
  • [ 22889-78-7 ]
Reference: [1] Journal of the Chemical Society, 1911, vol. 99, p. 1682
  • 8
  • [ 33216-52-3 ]
  • [ 7664-41-7 ]
  • [ 22889-78-7 ]
Reference: [1] Journal of the Chemical Society, 1911, vol. 99, p. 1682
  • 9
  • [ 7647-01-0 ]
  • [ 26482-55-3 ]
  • [ 626-61-9 ]
  • [ 33216-52-3 ]
  • [ 22889-78-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
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