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[ CAS No. 86-47-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 86-47-5
Chemical Structure| 86-47-5
Chemical Structure| 86-47-5
Structure of 86-47-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 86-47-5 ]

CAS No. :86-47-5 MDL No. :MFCD00038080
Formula : C10H6ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SACLIBNEKWTDEG-UHFFFAOYSA-N
M.W : 223.61 Pubchem ID :66579
Synonyms :

Calculated chemistry of [ 86-47-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.74
TPSA : 70.42 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 1.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.125 mg/ml ; 0.000557 mol/l
Class : Soluble
Log S (Ali) : -3.67
Solubility : 0.0483 mg/ml ; 0.000216 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.168 mg/ml ; 0.000753 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 86-47-5 ]

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 [ 86-47-5 ]

* 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 [ 86-47-5 ]
  • Downstream synthetic route of [ 86-47-5 ]

[ 86-47-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 86-47-5 ]
  • [ 54-05-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 1, p. 315 - 320
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