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[ CAS No. 55934-00-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 55934-00-4
Chemical Structure| 55934-00-4
Chemical Structure| 55934-00-4
Structure of 55934-00-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55934-00-4 ]

CAS No. :55934-00-4 MDL No. :MFCD01861989
Formula : C5H3Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :ZMPYQKNNUHPTLT-UHFFFAOYSA-N
M.W : 147.99 Pubchem ID :2736081
Synonyms :

Calculated chemistry of [ 55934-00-4 ]

Physicochemical Properties

Num. heavy atoms : 8
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 : 34.26
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) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.338 mg/ml ; 0.00228 mol/l
Class : Soluble
Log S (Ali) : -2.01
Solubility : 1.44 mg/ml ; 0.00974 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.0859 mg/ml ; 0.000581 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 55934-00-4 ]

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 [ 55934-00-4 ]

* 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 [ 55934-00-4 ]
  • Downstream synthetic route of [ 55934-00-4 ]

[ 55934-00-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1851-22-5 ]
  • [ 16110-09-1 ]
  • [ 2402-77-9 ]
  • [ 55934-00-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1988, vol. 36, p. 2244 - 2247
  • 2
  • [ 55934-00-4 ]
  • [ 19798-77-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 3
  • [ 55934-00-4 ]
  • [ 19798-77-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 4
  • [ 55934-00-4 ]
  • [ 22889-78-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
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