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[ CAS No. 28663-68-5 ] {[proInfo.proName]}

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Chemical Structure| 28663-68-5
Chemical Structure| 28663-68-5
Structure of 28663-68-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28663-68-5 ]

CAS No. :28663-68-5 MDL No. :MFCD00228707
Formula : C10H11ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 226.66 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 28663-68-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.93
TPSA : 50.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 4.13
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.84
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.81
Solubility : 0.0348 mg/ml ; 0.000154 mol/l
Class : Soluble
Log S (Ali) : -4.9
Solubility : 0.00284 mg/ml ; 0.0000125 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0511 mg/ml ; 0.000225 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.66

Safety of [ 28663-68-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 28663-68-5 ]

* 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 [ 28663-68-5 ]
  • Downstream synthetic route of [ 28663-68-5 ]

[ 28663-68-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 28663-68-5 ]
  • [ 701917-03-5 ]
Reference: [1] Patent: WO2017/7756, 2017, A1,
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