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[ CAS No. 216699-86-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 216699-86-4
Chemical Structure| 216699-86-4
Chemical Structure| 216699-86-4
Structure of 216699-86-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 216699-86-4 ]

CAS No. :216699-86-4 MDL No. :MFCD09836153
Formula : C10H9ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KJGOYBHXJBMXIL-UHFFFAOYSA-N
M.W : 224.64 Pubchem ID :22573137
Synonyms :

Calculated chemistry of [ 216699-86-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.53
TPSA : 44.24 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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.246 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.416 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.0139 mg/ml ; 0.0000621 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 216699-86-4 ]

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 [ 216699-86-4 ]

* 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 [ 216699-86-4 ]
  • Downstream synthetic route of [ 216699-86-4 ]

[ 216699-86-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 5739-98-0 ]
  • [ 216699-86-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 18, p. 3097 - 3100
  • 2
  • [ 3395-03-7 ]
  • [ 216699-86-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 18, p. 3097 - 3100
  • 3
  • [ 27841-33-4 ]
  • [ 216699-86-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 18, p. 3097 - 3100
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