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[ CAS No. 91870-15-4 ]

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Chemical Structure| 91870-15-4
Chemical Structure| 91870-15-4
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Product Details of [ 91870-15-4 ]

CAS No. :91870-15-4 MDL No. :MFCD13181698
Formula : C8H4Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :UXTNCJSJGKRLSV-UHFFFAOYSA-N
M.W :199.04 Pubchem ID :15588316
Synonyms :

Calculated chemistry of [ 91870-15-4 ]

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) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.61
Solubility : 0.0493 mg/ml ; 0.000248 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.113 mg/ml ; 0.000566 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 : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 91870-15-4 ]

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

Application In Synthesis of [ 91870-15-4 ]

* 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 [ 91870-15-4 ]
  • Downstream synthetic route of [ 91870-15-4 ]

[ 91870-15-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 37905-96-7 ]
  • [ 91870-15-4 ]
Reference: [1] Australian Journal of Chemistry, 1984, vol. 37, # 5, p. 1065 - 1073
  • 2
  • [ 5154-00-7 ]
  • [ 91870-15-4 ]
Reference: [1] Australian Journal of Chemistry, 1984, vol. 37, # 5, p. 1065 - 1073
  • 3
  • [ 91045-50-0 ]
  • [ 91870-15-4 ]
Reference: [1] Australian Journal of Chemistry, 1984, vol. 37, # 5, p. 1065 - 1073
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