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Product Details of [ 187998-35-2 ]

CAS No. :187998-35-2 MDL No. :MFCD01566260
Formula : C11H9ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OAPQKGGVDCZENK-UHFFFAOYSA-N
M.W : 236.65 Pubchem ID :2777166
Synonyms :

Calculated chemistry of [ 187998-35-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.5
TPSA : 55.12 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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 2.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.14 mg/ml ; 0.000592 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.133 mg/ml ; 0.000561 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.116 mg/ml ; 0.000489 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 187998-35-2 ]

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

Application In Synthesis of [ 187998-35-2 ]

* 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.

  • Downstream synthetic route of [ 187998-35-2 ]

[ 187998-35-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 187998-35-2 ]
  • [ 288250-47-5 ]
  • 2
  • [ 102562-86-7 ]
  • [ 187998-35-2 ]
  • C19H17ClN4O2 [ No CAS ]
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