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[ CAS No. 55934-01-5 ] {[proInfo.proName]}

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Chemical Structure| 55934-01-5
Chemical Structure| 55934-01-5
Structure of 55934-01-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 55934-01-5 ]

CAS No. :55934-01-5 MDL No. :MFCD09028037
Formula : C5H2Cl3N Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZJKMPIAMSJCNFI-UHFFFAOYSA-N
M.W : 182.44 Pubchem ID :21829168
Synonyms :

Calculated chemistry of [ 55934-01-5 ]      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) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 3.04
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.0729 mg/ml ; 0.000399 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.179 mg/ml ; 0.000983 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 : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 55934-01-5 ]

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

Application In Synthesis of [ 55934-01-5 ]

* 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 [ 55934-01-5 ]
  • Downstream synthetic route of [ 55934-01-5 ]

[ 55934-01-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 55934-01-5 ]
  • [ 405230-82-2 ]
Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
[2] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 285,291
  • 2
  • [ 55934-01-5 ]
  • [ 405230-82-2 ]
Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
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