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[ CAS No. 70931-33-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 70931-33-8
Chemical Structure| 70931-33-8
Chemical Structure| 70931-33-8
Structure of 70931-33-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 70931-33-8 ]

CAS No. :70931-33-8 MDL No. :MFCD09839701
Formula : C12H17FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :LODHVDKKTUZVDK-UHFFFAOYSA-N
M.W : 208.28 Pubchem ID :11254522
Synonyms :

Calculated chemistry of [ 70931-33-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.81
TPSA : 15.27 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 0.93
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.11 mg/ml ; 0.00531 mol/l
Class : Soluble
Log S (Ali) : -1.59
Solubility : 5.3 mg/ml ; 0.0254 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.99
Solubility : 0.0214 mg/ml ; 0.000103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 70931-33-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 70931-33-8 ]

* 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 [ 70931-33-8 ]
  • Downstream synthetic route of [ 70931-33-8 ]

[ 70931-33-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 70931-33-8 ]
  • [ 70931-13-4 ]
  • [ 332-42-3 ]
Reference: [1] Patent: US4243805, 1981, A,
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