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[ CAS No. 401566-79-8 ] {[proInfo.proName]}

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Chemical Structure| 401566-79-8
Chemical Structure| 401566-79-8
Structure of 401566-79-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 401566-79-8 ]

CAS No. :401566-79-8 MDL No. :MFCD22398471
Formula : C14H18N4 Boiling Point : -
Linear Structure Formula :- InChI Key :FBCUUXMVVOANMV-UHFFFAOYSA-N
M.W : 242.32 Pubchem ID :22029039
Synonyms :

Calculated chemistry of [ 401566-79-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 79.89
TPSA : 33.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.254 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.932 mg/ml ; 0.00385 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0368 mg/ml ; 0.000152 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 401566-79-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 401566-79-8 ]

* 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.

  • Downstream synthetic route of [ 401566-79-8 ]

[ 401566-79-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 401566-79-8 ]
  • [ 906093-29-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sodium tris(acetoxy)borohydride / toluene; tetrahydrofuran / 20 - 40 °C 2: hydrogenchloride / 20 - 40 °C 3: hydrogen bromide / 30 - 50 °C
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