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[ CAS No. 84228-93-3 ] {[proInfo.proName]}

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Chemical Structure| 84228-93-3
Chemical Structure| 84228-93-3
Structure of 84228-93-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 84228-93-3 ]

CAS No. :84228-93-3 MDL No. :MFCD00040746
Formula : C8H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SSAYTINUCCRGDR-OWOJBTEDSA-N
M.W : 149.15 Pubchem ID :736782
Synonyms :

Calculated chemistry of [ 84228-93-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.91
TPSA : 50.19 ?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) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 0.8
Log Po/w (WLOGP) : 1.07
Log Po/w (MLOGP) : 0.31
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 0.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.54
Solubility : 4.3 mg/ml ; 0.0288 mol/l
Class : Very soluble
Log S (Ali) : -1.44
Solubility : 5.47 mg/ml ; 0.0367 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.47
Solubility : 5.07 mg/ml ; 0.034 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 84228-93-3 ]

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 [ 84228-93-3 ]

* 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 [ 84228-93-3 ]

[ 84228-93-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 84228-93-3 ]
  • [ 154775-43-6 ]
YieldReaction ConditionsOperation in experiment
palladium; In methanol; Step A 3-(1-(tert-Butoxycarbonyl)piperidin-4-yl)propionic acid A mixture of trans-3-(4-pyridyl)acrylic acid (7.4 grams, 50 mmol) and 10% palladium on carbon (3.7 grams, 3.45 mmol) in 50 mL MeOH was placed in a Parr bottle and hydrogenated at 50 psi for 20 hours. The catalyst was filtered off and the solvent was removed. The resulting solid was dissolved in 150 mL 1/1 THF/water and sodium bicarbonate (11.2 grams, 134 mmol) was added. Di-tert-butyl dicarbonate (11.7 grams, 53 mmol) was added and the mixture was stirred for 16 h.
  • 2
  • [ 24424-99-5 ]
  • [ 84228-93-3 ]
  • [ 154775-43-6 ]
YieldReaction ConditionsOperation in experiment
With triethylamine;Pd-C; In n-heptane; water; acetic acid; toluene; Preparation 23 A mixture of 3-(4-pyridyl)-2-propenoic acid (10 g), 10% Pd-C (1 g) in acetic acid (40 ml) was hydrogenated (3.0 kg/cm2) at 65 C. for 8 hours. After the catalyst was removed by filtration, the filtrate was concentrated in vacuo. The residue was resolved in toluene (30 ml) and concentrated in vacuo. The residue was resolved in water (30 ml) and tetrahydrofuran (50 ml), cooled to 0 C., and triethylamine (33 g) was added dropwise at 5 C. Di-t-butyl dicarbonate (18.3 g) was added to the mixture at 20 C. and stirred overnight. PH was adjusted to 7 with HCl, organic layer was washed with 10% aqueous citric acid (40 ml), 5% aqueous sodium chloride (40 ml), dried over magnesium sulfate (5 g) and concentrated in vacuo. The residue was resolved in toluene (20 ml), concentrated in vacuo to 25 ml. The mixture was stirred at 40 C. for 3 hours, n-heptane (20 ml) was added to the mixture and stirred at 0 C. overnight. The precipitate was separated and dried to give 3-(1-tert-butoxycarbonyl-4-piperidyl)propionic acid as white solid (12.8 g). IR(KBr): 3300, 2937, 1734, 1670, 1479, 1455, 1285, 1173 cm-1 NMR(DMSO-d6, delta) 0.9-1.0(2H, m), 1.38(9H, s), 1.3-1.5(1H, m), 1.6(2H, m), 2.22(2H, t), 2.64(2H, m), 3.30(1H, s), 3.9(2H, m)
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