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[ CAS No. 55779-18-5 ] {[proInfo.proName]}

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Chemical Structure| 55779-18-5
Chemical Structure| 55779-18-5
Structure of 55779-18-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55779-18-5 ]

CAS No. :55779-18-5 MDL No. :MFCD00867210
Formula : C12H9ClFN5 Boiling Point : -
Linear Structure Formula :- InChI Key :NAPNOSFRRMHNBJ-UHFFFAOYSA-N
M.W : 277.68 Pubchem ID :41574
Synonyms :

Calculated chemistry of [ 55779-18-5 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.44
TPSA : 69.62 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.68
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.0792 mg/ml ; 0.000285 mol/l
Class : Soluble
Log S (Ali) : -3.53
Solubility : 0.081 mg/ml ; 0.000292 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.8
Solubility : 0.00443 mg/ml ; 0.000016 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.09

Safety of [ 55779-18-5 ]

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

Application In Synthesis of [ 55779-18-5 ]

* 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 [ 55779-18-5 ]
  • Downstream synthetic route of [ 55779-18-5 ]

[ 55779-18-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 40428-86-2 ]
  • [ 55117-15-2 ]
  • [ 68220-23-5 ]
  • [ 55779-18-5 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 26, p. 5419 - 5421
  • 2
  • [ 55117-15-2 ]
  • [ 66224-66-6 ]
  • [ 68220-23-5 ]
  • [ 55779-18-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 197 - 198
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