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[ CAS No. 35112-28-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 35112-28-8
Chemical Structure| 35112-28-8
Chemical Structure| 35112-28-8
Structure of 35112-28-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 35112-28-8 ]

CAS No. :35112-28-8 MDL No. :MFCD00085117
Formula : C8H6Cl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VCRWILYAWSRHBN-UHFFFAOYSA-N
M.W : 205.04 Pubchem ID :37055
Synonyms :

Calculated chemistry of [ 35112-28-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.74
TPSA : 26.3 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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 3.09
Log Po/w (SILICOS-IT) : 2.97
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.116 mg/ml ; 0.000568 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.122 mg/ml ; 0.000593 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0398 mg/ml ; 0.000194 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 35112-28-8 ]

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

Application In Synthesis of [ 35112-28-8 ]

* 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 [ 35112-28-8 ]
  • Downstream synthetic route of [ 35112-28-8 ]

[ 35112-28-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 35112-28-8 ]
  • [ 89-77-0 ]
Reference: [1] Chemische Berichte, 1942, vol. 75, p. 1008,1014
  • 2
  • [ 705254-34-8 ]
  • [ 93-58-3 ]
  • [ 1126-46-1 ]
  • [ 35112-28-8 ]
  • [ 99768-12-4 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 17, p. 7195 - 7203
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