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[ CAS No. 116278-69-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 116278-69-4
Chemical Structure| 116278-69-4
Chemical Structure| 116278-69-4
Structure of 116278-69-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 116278-69-4 ]

CAS No. :116278-69-4 MDL No. :MFCD20693682
Formula : C6H5Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :LBKNLCXXJZQFHU-UHFFFAOYSA-N
M.W : 178.02 Pubchem ID :12213215
Synonyms :

Calculated chemistry of [ 116278-69-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.89
TPSA : 46.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
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) : 1.55
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 2.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.206 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.15 mg/ml ; 0.000841 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.361 mg/ml ; 0.00203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 116278-69-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 116278-69-4 ]

* 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 [ 116278-69-4 ]
  • Downstream synthetic route of [ 116278-69-4 ]

[ 116278-69-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 116278-64-9 ]
  • [ 634-67-3 ]
  • [ 28443-57-4 ]
  • [ 116278-69-4 ]
  • [ 116278-68-3 ]
  • [ 116278-67-2 ]
  • [ 636-30-6 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 20, p. 4762 - 4769
  • 2
  • [ 7772-99-8 ]
  • [ 28165-60-8 ]
  • [ 116278-69-4 ]
Reference: [1] Patent: US5886044, 1999, A,
[2] Patent: US5780483, 1998, A,
[3] Patent: US6262113, 2001, B1,
[4] Patent: US6271261, 2001, B1,
  • 3
  • [ 116278-64-9 ]
  • [ 634-67-3 ]
  • [ 28443-57-4 ]
  • [ 116278-69-4 ]
  • [ 116278-68-3 ]
  • [ 116278-67-2 ]
  • [ 636-30-6 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 20, p. 4762 - 4769
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