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

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3d Animation Molecule Structure of 55934-01-5
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 : -
Linear Structure Formula :- InChI Key :ZJKMPIAMSJCNFI-UHFFFAOYSA-N
M.W : 182.44 Pubchem ID :21829168
Synonyms :

Calculated chemistry of [ 55934-01-5 ]

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) : -5.23 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: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 [ 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   1~16

  • 1
  • [ 188577-68-6 ]
  • [ 55934-01-5 ]
  • [ 856965-66-7 ]
Reference: [1] Patent: WO2010/122151, 2010, A1, . Location in patent: Page/Page column 66-67
  • 2
  • [ 856965-66-7 ]
  • [ 55934-01-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 285,291
[2] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 285,291
  • 3
  • [ 103766-25-2 ]
  • [ 55934-01-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 285,291
  • 4
  • [ 856851-45-1 ]
  • [ 55934-01-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 285,291
[2] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 285,291
[3] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 285,291
[4] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 285,291
  • 5
  • [ 857991-71-0 ]
  • [ 55934-01-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 285,291
[2] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 285,291
[3] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 285,291
[4] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 285,291
  • 6
  • [ 7321-93-9 ]
  • [ 55934-01-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 7
  • [ 856850-46-9 ]
  • [ 55934-01-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 285,291
  • 8
  • [ 166526-03-0 ]
  • [ 55934-01-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 9
  • [ 73027-79-9 ]
  • [ 55934-01-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 10
  • [ 40296-46-6 ]
  • [ 55934-01-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 11
  • [ 6975-44-6 ]
  • [ 55934-01-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 12
  • [ 14401-91-3 ]
  • [ 4377-37-1 ]
  • [ 55934-01-5 ]
  • [ 1128-16-1 ]
  • [ 51492-01-4 ]
  • [ 1929-82-4 ]
  • [ 1201-30-5 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1980, vol. 16, # 10, p. 1845 - 1851[2] Zhurnal Organicheskoi Khimii, 1980, vol. 16, # 10, p. 2163 - 2171
  • 13
  • [ 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
  • 14
  • [ 55934-01-5 ]
  • [ 405230-82-2 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 15
  • [ 55934-01-5 ]
  • [ 28443-69-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 16
  • [ 14401-91-3 ]
  • [ 4377-37-1 ]
  • [ 55934-01-5 ]
  • [ 1128-16-1 ]
  • [ 51492-01-4 ]
  • [ 1929-82-4 ]
  • [ 1201-30-5 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1980, vol. 16, # 10, p. 1845 - 1851[2] Zhurnal Organicheskoi Khimii, 1980, vol. 16, # 10, p. 2163 - 2171
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