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[ CAS No. 86827-10-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 86827-10-3
Chemical Structure| 86827-10-3
Structure of 86827-10-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 86827-10-3 ]

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Product Details of [ 86827-10-3 ]

CAS No. :86827-10-3 MDL No. :MFCD02179002
Formula : C15H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YVOXXKXHRGVDOF-UHFFFAOYSA-N
M.W : 277.32 Pubchem ID :4247237
Synonyms :

Calculated chemistry of [ 86827-10-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 78.01
TPSA : 66.84 ?2

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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 1.95

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.769 mg/ml ; 0.00277 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.361 mg/ml ; 0.0013 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.48 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.75

Safety of [ 86827-10-3 ]

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

Application In Synthesis of [ 86827-10-3 ]

* 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 [ 86827-10-3 ]

[ 86827-10-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 501-81-5 ]
  • [ 74494-52-3 ]
  • [ 501-53-1 ]
  • [ 86827-10-3 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; H2; sodium hydroxide; In water; C. 1-[(Phenylmethoxy)carbonyl]-<strong>[74494-52-3]3-piperidineacetic acid</strong> Platinum oxide (300 mg, Alfa) was added to a solution of 3-pyridyl acetic acid (3.3 g, 24.08 mmol) in water (120 mL) and conc. HCl (2.5 mL). The solution was hydrogenated at up to 50 psi of H2 pressure for 6.5 hrs. The catalyst was removed by filtration through a pad of Celite and the pad was washed with more water. The stirred aqueous solution of the 3-piperidine acetic acid was cooled (0-5 C.) and treated with 5 N aqueous NaOH solution (20 mL). Benzyl chloroformate (4 mL) was added dropwise to the cooled, stirred solution. During the ten minute addition, the pH was maintained between 10 and 12 by addition of NaOH solution. After one hour the reaction mixture was extracted with ether (2*100 mL). The ether extracts were discarded and the aqueous layer was acidified with 2 N HCl solution. The acidified aqueous layer was then extracted with ethyl acetate (2*100 mL). The combined extracts were dried over magnesium sulfate and concentrated in vacuo to give title compound as an oil (7.0 g, contained EtOAc).
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