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[ CAS No. 40296-46-6 ] {[proInfo.proName]}

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Chemical Structure| 40296-46-6
Chemical Structure| 40296-46-6
Structure of 40296-46-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 40296-46-6 ]

CAS No. :40296-46-6 MDL No. :MFCD00234408
Formula : C8H7Cl2NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AAUBVINEXCCXOK-UHFFFAOYSA-N
M.W : 220.05 Pubchem ID :600045
Synonyms :

Calculated chemistry of [ 40296-46-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.34
TPSA : 39.19 ?2

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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 2.82
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.208 mg/ml ; 0.000947 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.161 mg/ml ; 0.000734 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0395 mg/ml ; 0.000179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 40296-46-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 40296-46-6 ]

* 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 [ 40296-46-6 ]
  • Downstream synthetic route of [ 40296-46-6 ]

[ 40296-46-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 40296-46-6 ]
  • [ 405230-82-2 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
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