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[ CAS No. 1416551-60-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1416551-60-4
Chemical Structure| 1416551-60-4
Chemical Structure| 1416551-60-4
Structure of 1416551-60-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1416551-60-4 ]

CAS No. :1416551-60-4 MDL No. :MFCD25542236
Formula : C8H6ClIN2 Boiling Point : -
Linear Structure Formula :- InChI Key :TXKFAMRPXPSKBE-UHFFFAOYSA-N
M.W : 292.50 Pubchem ID :71743474
Synonyms :

Calculated chemistry of [ 1416551-60-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.89
TPSA : 17.3 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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 2.5
Log Po/w (SILICOS-IT) : 2.97
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.38
Solubility : 0.0123 mg/ml ; 0.0000421 mol/l
Class : Moderately soluble
Log S (Ali) : -3.48
Solubility : 0.0959 mg/ml ; 0.000328 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0272 mg/ml ; 0.0000931 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.06

Safety of [ 1416551-60-4 ]

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 [ 1416551-60-4 ]

* 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 [ 1416551-60-4 ]
  • Downstream synthetic route of [ 1416551-60-4 ]

[ 1416551-60-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1152617-24-7 ]
  • [ 78-95-5 ]
  • [ 1416551-60-4 ]
Reference: [1] Molecules, 2012, vol. 17, # 9, p. 10683 - 10707,25
[2] Molecules, 2012, vol. 17, # 9, p. 10683 - 10707
  • 2
  • [ 889865-45-6 ]
  • [ 1416551-60-4 ]
Reference: [1] Molecules, 2012, vol. 17, # 9, p. 10683 - 10707,25
[2] Molecules, 2012, vol. 17, # 9, p. 10683 - 10707
  • 3
  • [ 2402-77-9 ]
  • [ 1416551-60-4 ]
Reference: [1] Molecules, 2012, vol. 17, # 9, p. 10683 - 10707,25
[2] Molecules, 2012, vol. 17, # 9, p. 10683 - 10707
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