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[ CAS No. 116529-90-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 116529-90-9
Chemical Structure| 116529-90-9
Chemical Structure| 116529-90-9
Structure of 116529-90-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 116529-90-9 ]

CAS No. :116529-90-9 MDL No. :MFCD27952681
Formula : C12H10ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DTHLOZLLCPGOOR-UHFFFAOYSA-N
M.W : 235.67 Pubchem ID :72942630
Synonyms :

Calculated chemistry of [ 116529-90-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.84
TPSA : 39.19 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) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.45
Log Po/w (SILICOS-IT) : 3.28
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.69
Solubility : 0.0483 mg/ml ; 0.000205 mol/l
Class : Soluble
Log S (Ali) : -3.87
Solubility : 0.0317 mg/ml ; 0.000135 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.8
Solubility : 0.00369 mg/ml ; 0.0000157 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 116529-90-9 ]

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 [ 116529-90-9 ]

* 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 [ 116529-90-9 ]

[ 116529-90-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 234444-66-7 ]
  • [ 64-17-5 ]
  • [ 116529-90-9 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid
  • 2
  • [ 116529-90-9 ]
  • [ 141-52-6 ]
  • [ 141-78-6 ]
  • 1-(7-chloro-[2]quinolyl)-ethanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
With toluene at 115℃; und Erwaermen des Reaktionsprodukts mit wss. Schwefelsaeure;
Same Skeleton Products
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