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[ CAS No. 28566-14-5 ] {[proInfo.proName]}

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Chemical Structure| 28566-14-5
Chemical Structure| 28566-14-5
Structure of 28566-14-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 28566-14-5 ]

CAS No. :28566-14-5 MDL No. :MFCD07371500
Formula : C8H7NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :LMEREVKJVWUGJI-UHFFFAOYSA-N
M.W : 133.15 Pubchem ID :1512521
Synonyms :

Calculated chemistry of [ 28566-14-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.28
TPSA : 29.96 ?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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 1.21
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 4.15 mg/ml ; 0.0312 mol/l
Class : Very soluble
Log S (Ali) : -0.83
Solubility : 19.5 mg/ml ; 0.147 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.26 mg/ml ; 0.00195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 28566-14-5 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 28566-14-5 ]

* 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 [ 28566-14-5 ]

[ 28566-14-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 28566-14-5 ]
  • [ 24468-88-0 ]
  • 1’-benzylspiro[cyclopenta[b]pyridine-6,4’-piperidin]-5(7H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.14 g To a 0 C solution of 6,7-dihydro-5H-cyclopenta[b]pyridin-5-one (1.70 g, 12.77 mmol) in DMF (20 mL) under nitrogen atmosphere was added NaH (60% dispersion in mineral oil, 982 mg, 24.55 mmol) in three portions, and the mixture was heated to 60 C, stirred for 1 h at thistemperature. Then <strong>[24468-88-0]N-benzyl-2-bromo-N-(2-bromoethyl)ethan-1-amine</strong> (4.54 g, 14.14 mmol) was added and stirred at 60 C for another 1 h. After cooling to RT, the reaction mixture was quenchedwith water (80 mL), extracted with EA (3 > 80 mL). The combined organic layers were washed with water (3 x 80 mL), dried over anhydrous Na2504, filtered and concentrated under reduced pressure. The residue was purified by silica chromatography (eluting with EA) to give1?-benzylspiro[cyclopenta[b]pyridine-6,4?-piperidin]-5(7H)-one (1.14 g). MS: m/z 293 (M+H).
1.14 g 6,7-Dihydro-5H-cyclopenta[b]pyridin-5-one (1.70 g, 12.77 mmol) in DMF (20 mL) at 0 CSodium hydride (60% mineral oil dispersion, 982 mg, 24.55 mmol) was added to the solution in three portions, then the mixture was heated to 60 C and stirred at this temperature for 1 h.N-Benzyl-2-bromo-N-(2-bromoethyl)ethane-1-amine (4.54 g, 14.14 mmol) was then added and stirred at 60 C for further 1 h.After cooling to RT, the reaction was quenched with water (80 mL).Extract with EA (3 x 80 mL). The combined organic phases were washed with water (3×80 mL).Dry over anhydrous Na2SO4, filtered and evaporated.The residue was purified by silica gel chromatography eluting with EtOAc.1'-Benzylspiro[cyclopenta[b]pyridine-6,4'-piperidine]-5(7H)-one (1.14 g) was obtained.
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