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[ CAS No. 67092-20-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 67092-20-0
Chemical Structure| 67092-20-0
Chemical Structure| 67092-20-0
Structure of 67092-20-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67092-20-0 ]

CAS No. :67092-20-0 MDL No. :MFCD13193682
Formula : C8H4Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JLCHUDPERPLJPI-UHFFFAOYSA-N
M.W : 199.04 Pubchem ID :12413930
Synonyms :

Calculated chemistry of [ 67092-20-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.56
TPSA : 25.78 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) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.71

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0433 mg/ml ; 0.000217 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.0909 mg/ml ; 0.000456 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.57
Solubility : 0.00542 mg/ml ; 0.0000272 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 67092-20-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 67092-20-0 ]

* 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 [ 67092-20-0 ]
  • Downstream synthetic route of [ 67092-20-0 ]

[ 67092-20-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1107694-84-7 ]
  • [ 67092-20-0 ]
Reference: [1] Patent: EP2226315, 2010, A1, . Location in patent: Page/Page column 34
  • 2
  • [ 60610-15-3 ]
  • [ 67092-20-0 ]
Reference: [1] Patent: CN105732591, 2016, A, . Location in patent: Paragraph 0223; 0224; 0225
  • 3
  • [ 22233-52-9 ]
  • [ 67092-20-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 24, p. 6829 - 6833
  • 4
  • [ 397322-82-6 ]
  • [ 67092-20-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 24, p. 6829 - 6833
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