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[ CAS No. 78941-95-4 ] {[proInfo.proName]}

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Chemical Structure| 78941-95-4
Chemical Structure| 78941-95-4
Structure of 78941-95-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 78941-95-4 ]

CAS No. :78941-95-4 MDL No. :MFCD00463515
Formula : C10H8ClN Boiling Point : -
Linear Structure Formula :- InChI Key :FOXFUGCJJRDBNG-UHFFFAOYSA-N
M.W : 177.63 Pubchem ID :3948385
Synonyms :

Calculated chemistry of [ 78941-95-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.72
TPSA : 12.89 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) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 3.18
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 2.71
Log Po/w (SILICOS-IT) : 3.56
Consensus Log Po/w : 2.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.56
Solubility : 0.0488 mg/ml ; 0.000275 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.134 mg/ml ; 0.000755 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.7
Solubility : 0.00354 mg/ml ; 0.0000199 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 78941-95-4 ]

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 [ 78941-95-4 ]

* 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 [ 78941-95-4 ]
  • Downstream synthetic route of [ 78941-95-4 ]

[ 78941-95-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 78941-95-4 ]
  • [ 611-32-5 ]
  • [ 78941-93-2 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1983, p. 1093 - 1096[2] Khimiya Geterotsiklicheskikh Soedinenii, 1983, vol. 19, # 10, p. 1373 - 1376
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