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[ CAS No. 18711-13-2 ] {[proInfo.proName]}

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Chemical Structure| 18711-13-2
Chemical Structure| 18711-13-2
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Product Details of [ 18711-13-2 ]

CAS No. :18711-13-2 MDL No. :MFCD00047214
Formula : C8H3Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NUXYYWOWNFEMNH-UHFFFAOYSA-N
M.W : 216.02 Pubchem ID :2734793
Synonyms :

Calculated chemistry of [ 18711-13-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.18
TPSA : 46.17 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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.374 mg/ml ; 0.00173 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.588 mg/ml ; 0.00272 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0208 mg/ml ; 0.0000962 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 18711-13-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 18711-13-2 ]

* 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.

  • Upstream synthesis route of [ 18711-13-2 ]
  • Downstream synthetic route of [ 18711-13-2 ]

[ 18711-13-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 18711-13-2 ]
  • [ 3032-32-4 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 14, p. 3558 - 3561
[2] Journal of Organic Chemistry, 2014, vol. 79, # 23, p. 11339 - 11348
[3] Journal of Organic Chemistry, 1952, vol. 17, p. 149,153
[4] Journal of the American Chemical Society, 1956, vol. 78, p. 1251,1254
  • 2
  • [ 18711-13-2 ]
  • [ 100-06-1 ]
  • [ 1037184-44-3 ]
Reference: [1] Patent: WO2016/57698, 2016, A1, . Location in patent: Page/Page column 33
[2] Patent: WO2017/172368, 2017, A1, . Location in patent: Paragraph 0134
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