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[ CAS No. 110826-97-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 110826-97-6
Chemical Structure| 110826-97-6
Chemical Structure| 110826-97-6
Structure of 110826-97-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 110826-97-6 ]

CAS No. :110826-97-6 MDL No. :MFCD12824227
Formula : C14H15N Boiling Point : -
Linear Structure Formula :- InChI Key :CHKUZHZWJGZNBC-UHFFFAOYSA-N
M.W : 197.28 Pubchem ID :14023213
Synonyms :

Calculated chemistry of [ 110826-97-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.36
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 3.34
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 3.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.1 mg/ml ; 0.000509 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.191 mg/ml ; 0.000969 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.0
Solubility : 0.002 mg/ml ; 0.0000101 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 110826-97-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 110826-97-6 ]

* 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 [ 110826-97-6 ]
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