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[ CAS No. 54288-70-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 54288-70-9
Chemical Structure| 54288-70-9
Structure of 54288-70-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 54288-70-9 ]

CAS No. :54288-70-9 MDL No. :MFCD00191858
Formula : C5H11Br2N Boiling Point : No data available
Linear Structure Formula :- InChI Key :LVTIZXGNLIKUQZ-UHFFFAOYSA-N
M.W : 244.96 Pubchem ID :2734676
Synonyms :

Calculated chemistry of [ 54288-70-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.66
TPSA : 12.03 ?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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.525 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 2.67 mg/ml ; 0.0109 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.93
Solubility : 2.86 mg/ml ; 0.0117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 54288-70-9 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 54288-70-9 ]

* 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 [ 54288-70-9 ]

[ 54288-70-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 24424-99-5 ]
  • [ 54288-70-9 ]
  • [ 180695-79-8 ]
YieldReaction ConditionsOperation in experiment
100% Step 1: Synthesis of 4-Bromo-piperidine-1-carboxylic acid tert-butyl ester To a suspension of 5 g (0.02 mol) of <strong>[54288-70-9]4-bromopiperidine hydrobromide</strong> salt in DCM (35 mL) are added 7.09 mL (0.04 mol) of N,N-diisopropylethyl amine dropwise at 0° C. The reaction mixture is stirred for 30 min, then a solution of 6.67 g (0.31 mol) of di-tert-butyl dicarbonate in DCM (35 mL) is added dropwise to the reaction mixture. The reaction mixture is stirred for 18 h at room temperature, then washed with 1M aqueous HCl solution (2*30 mL) and brine (30 mL). The organic layer is dried over Na2SO4, filtered and the filtrate is concentrated under reduced pressure to afford 6.9 g of 4-bromo-piperidine-l-carboxylic acid tert-butyl ester as a yellow oil. Yield quantitative; 1H NMR (250 MHz, CHLOROFORM-d) delta ppm 1.46 (9H, s), 1.79-2.00 (2H, m), 2.00-2.16 (2H, m), 3.31 (2H, ddd, J=13.67, 7.73, 3.73 Hz), 3.68 (2H, ddd, J=13.55, 6.85, 3.65 Hz), 4.34 (1H, tt, J=7.69, 3.81 Hz)
100% With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 20℃; To a suspension of 5 g (0.02 mol) of Compound 29 salt in DCM (35 mL) are added 7.09 mL (0.04 mol) of N,N-diisopropylethyl amine dropwise at 0° C. The reaction mixture is stirred for 30 min, then a solution of 6.67 g (0.31 mol) of di-tert-butyl dicarbonate in DCM (35 mL) is added dropwise to the reaction mixture. The reaction mixture is stirred for 18 h at room temperature, washed with 1M aqueous HCl solution (2.x.30 mL) and brine (30 mL). The organic layer is dried over Na2SO4, filtered and the filtrate is concentrated under reduced pressure to afford 6.9 g of Compound 30 as a yellow oil. Yield quantitative; 1H NMR (250 MHz, CHLOROFORM-d) delta ppm 1.46 (9H, s), 1.79-2.00 (2H, m), 2.00-2.16 (2H, m), 3.31 (2H, ddd, J=13.67, 7.73, 3.73 Hz), 3.68 (2H, ddd, J=13.55, 6.85, 3.65 Hz), 4.34 (1H, tt, J=7.69, 3.81 Hz).
98% With triethylamine; In tetrahydrofuran; at 20℃; for 48h; Triethylamine (2.3 mL, 16.3 mmol) and di-tert-butyl dicarbonate (1.9 g, 8.6 mmol) were added to astirred suspension of <strong>[54288-70-9]4-bromopiperidine hydrobromide</strong> (2.0 g, 8.2 mmol) in THF (40 mL). Thereaction mixture was stirred for 48 h at rt. The suspension was filtered and the filter was washedwith THF. The combined filtrate was evaporated in vacuo. Purification by flash chromatography(petroleum ether 40?60 °C/EtOAc, 95:5 v/v) afforded 19 (2.11 g, 98percent) as colourless oil
  • 2
  • 4-oxy-piperidine [ No CAS ]
  • [ 54288-70-9 ]
  • 3
  • [ 54288-70-9 ]
  • [ 98-59-9 ]
  • [ 347885-68-1 ]
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