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[ CAS No. 215394-81-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 215394-81-3
Chemical Structure| 215394-81-3
Chemical Structure| 215394-81-3
Structure of 215394-81-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 215394-81-3 ]

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Product Details of [ 215394-81-3 ]

CAS No. :215394-81-3 MDL No. :N/A
Formula : C12H18O Boiling Point : -
Linear Structure Formula :- InChI Key :WOZHXKGCLAHIIB-UHFFFAOYSA-N
M.W :178.27 Pubchem ID :11073974
Synonyms :

Calculated chemistry of [ 215394-81-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.17
TPSA : 9.23 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) : -4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.96
Log Po/w (XLOGP3) : 3.67
Log Po/w (WLOGP) : 3.43
Log Po/w (MLOGP) : 3.33
Log Po/w (SILICOS-IT) : 3.38
Consensus Log Po/w : 3.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.0708 mg/ml ; 0.000397 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0499 mg/ml ; 0.00028 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.14
Solubility : 0.013 mg/ml ; 0.0000728 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.18

Safety of [ 215394-81-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235 UN#:N/A
Hazard Statements:H315-H319-H227 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 215394-81-3 ]

* 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.

  • Downstream synthetic route of [ 215394-81-3 ]

[ 215394-81-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 215394-81-3 ]
  • [ 123-07-9 ]
YieldReaction ConditionsOperation in experiment
With erbium(III) triflate In methanol at 100℃; for 0.75h; Microwave irradiation;
  • 2
  • [ 123-07-9 ]
  • [ 24424-99-5 ]
  • [ 215394-81-3 ]
YieldReaction ConditionsOperation in experiment
72% With erbium(III) triflate at 20 - 40℃; for 6h; Inert atmosphere; neat (no solvent);
  • 3
  • 4-tert-butoxystyrene [ No CAS ]
  • [ 215394-81-3 ]
YieldReaction ConditionsOperation in experiment
84% With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 12h;
With hydrogen In water at 25℃; for 1.5h;
82 %Chromat. With hydrogenchloride; hydrogen In water; ethyl acetate at 20℃; for 5h;
  • 4
  • [ 67-56-1 ]
  • [ 215394-81-3 ]
  • 1-(tert-butoxy)-4-(1-methoxyethyl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With dipotassium hydrogenphosphate; [Ir(2-(2,4-difluorophenyl)-4-(trifluoromethyl)pyridine)2(5,5'-bis(trifluoromethyl)-2,2'-bipyridine)]PF6; Cu(TFA)<SUB>2</SUB>(MeCN) In acetonitrile at 20℃; for 14h; Schlenk technique; Inert atmosphere; Irradiation;
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