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[ CAS No. 58113-36-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 58113-36-3
Chemical Structure| 58113-36-3
Structure of 58113-36-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 58113-36-3 ]

CAS No. :58113-36-3 MDL No. :MFCD13192725
Formula : C18H17F2N Boiling Point : -
Linear Structure Formula :- InChI Key :KNNQGZBGAQFPCY-UHFFFAOYSA-N
M.W :285.33 Pubchem ID :2724436
Synonyms :

Calculated chemistry of [ 58113-36-3 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 84.77
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.24
Log Po/w (XLOGP3) : 4.14
Log Po/w (WLOGP) : 4.61
Log Po/w (MLOGP) : 4.62
Log Po/w (SILICOS-IT) : 5.25
Consensus Log Po/w : 4.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.51
Solubility : 0.00886 mg/ml ; 0.000031 mol/l
Class : Moderately soluble
Log S (Ali) : -4.1
Solubility : 0.0227 mg/ml ; 0.0000794 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.94
Solubility : 0.0000329 mg/ml ; 0.000000115 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 58113-36-3 ]

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 [ 58113-36-3 ]

* 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 [ 58113-36-3 ]
  • Downstream synthetic route of [ 58113-36-3 ]

[ 58113-36-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 93076-09-6 ]
  • [ 58113-36-3 ]
Reference: [1] Patent: US4485107, 1984, A,
  • 2
  • [ 1028316-72-4 ]
  • [ 58113-36-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1997, vol. 40, # 13, p. 2047 - 2052
  • 3
  • [ 5570-77-4 ]
  • [ 58113-36-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1997, vol. 40, # 13, p. 2047 - 2052
  • 4
  • [ 345-92-6 ]
  • [ 58113-36-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1997, vol. 40, # 13, p. 2047 - 2052
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