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[ CAS No. 92499-04-2 ] {[proInfo.proName]}

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Chemical Structure| 92499-04-2
Chemical Structure| 92499-04-2
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Product Details of [ 92499-04-2 ]

CAS No. :92499-04-2 MDL No. :N/A
Formula : C14H19N Boiling Point : -
Linear Structure Formula :- InChI Key :ZUKMOCSJPVKFBQ-UHFFFAOYSA-N
M.W : 201.31 Pubchem ID :18755737
Synonyms :

Calculated chemistry of [ 92499-04-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 6
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.01
TPSA : 3.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.1
Log Po/w (XLOGP3) : 3.45
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 3.42
Log Po/w (SILICOS-IT) : 3.4
Consensus Log Po/w : 3.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.16
Solubility : 0.139 mg/ml ; 0.000689 mol/l
Class : Soluble
Log S (Ali) : -3.2
Solubility : 0.127 mg/ml ; 0.000632 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0268 mg/ml ; 0.000133 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 92499-04-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 92499-04-2 ]

* 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 [ 92499-04-2 ]

[ 92499-04-2 ] Synthesis Path-Downstream   1~7

  • 2
  • [ 591-87-7 ]
  • [ 618-36-0 ]
  • [ 92499-04-2 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In water at 25℃; for 20h;
  • 3
  • [ 98-86-2 ]
  • [ 124-02-7 ]
  • [ 92499-04-2 ]
YieldReaction ConditionsOperation in experiment
86% Stage #1: acetophenone; diallylamine With titanium tetrachloride In dichloromethane at 20℃; for 3h; Stage #2: With sodium cyanoborohydride In methanol; dichloromethane at 20℃; for 1h;
  • 4
  • [ 201230-82-2 ]
  • [ 106-95-6 ]
  • [ 618-36-0 ]
  • [ 92499-04-2 ]
  • [ 66896-61-5 ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; triphenylphosphine In tetrahydrofuran at 110℃; for 3h;
  • 5
  • [ 201230-82-2 ]
  • [ 107-05-1 ]
  • [ 618-36-0 ]
  • [ 1207294-28-7 ]
  • [ 92499-04-2 ]
  • [ 66896-61-5 ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; triphenylphosphine In tetrahydrofuran at 110℃; for 3h;
  • 6
  • [ 874480-14-5 ]
  • [ 100-42-5 ]
  • [ 92499-04-2 ]
YieldReaction ConditionsOperation in experiment
72% With 1,2-bis(bis(3,5-bis(trifluoromethyl)phenyl)phosphanyl)benzene; copper diacetate; lithium tert-butoxide In 1,2-dichloro-ethane at 20℃; for 4h; Inert atmosphere; Schlenk technique; regioselective reaction;
  • 7
  • [ 92499-04-2 ]
  • [ 17289-34-8 ]
YieldReaction ConditionsOperation in experiment
41% Stage #1: N-allyl-N-(1-phenylethyl)prop-2-en-1-amine With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride; Aspergillus niger monoamine oxidase variant D5 In 2,2,4-trimethylpentane at 37℃; for 6h; Enzymatic reaction; Stage #2: With Aspergillus niger monoamine oxidase variant D5 In 2,2,4-trimethylpentane at 37℃; for 18h; Enzymatic reaction;
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