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

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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 ]      Expand+

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 ?2

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   1~1

  • 1
  • [ 33216-52-3 ]
  • [ 17228-71-6 ]
Reference： [1] Journal of the Chemical Society, 1911, vol. 99, p. 1682
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