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[ CAS No. 132945-78-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 132945-78-9
Chemical Structure| 132945-78-9
Chemical Structure| 132945-78-9
Structure of 132945-78-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 132945-78-9 ]

CAS No. :132945-78-9 MDL No. :MFCD03419277
Formula : C10H16N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VDDMCMFPUSCJNA-MRVPVSSYSA-N
M.W : 196.25 Pubchem ID :2756789
Synonyms :

Calculated chemistry of [ 132945-78-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.34
TPSA : 53.33 Ų

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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.47
Solubility : 6.65 mg/ml ; 0.0339 mol/l
Class : Very soluble
Log S (Ali) : -1.68
Solubility : 4.12 mg/ml ; 0.021 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.08
Solubility : 16.1 mg/ml ; 0.0822 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.69

Safety of [ 132945-78-9 ]

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

Application In Synthesis of [ 132945-78-9 ]

* 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.

  • Upstream synthesis route of [ 132945-78-9 ]
  • Downstream synthetic route of [ 132945-78-9 ]

[ 132945-78-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 132945-78-9 ]
  • [ 199174-29-3 ]
Reference: [1] Journal of Enzyme Inhibition and Medicinal Chemistry, 2018, vol. 33, # 1, p. 1460 - 1471
[2] Patent: WO2011/160020, 2011, A2, . Location in patent: Page/Page column 91
  • 2
  • [ 127423-61-4 ]
  • [ 132945-78-9 ]
Reference: [1] Patent: US5102877, 1992, A,
  • 3
  • [ 773837-37-9 ]
  • [ 127423-61-4 ]
  • [ 132945-78-9 ]
Reference: [1] Journal of Enzyme Inhibition and Medicinal Chemistry, 2018, vol. 33, # 1, p. 1460 - 1471
  • 4
  • [ 83220-73-9 ]
  • [ 132945-78-9 ]
Reference: [1] Journal of Enzyme Inhibition and Medicinal Chemistry, 2018, vol. 33, # 1, p. 1460 - 1471
  • 5
  • [ 67-56-1 ]
  • [ 132945-78-9 ]
  • [ 24424-99-5 ]
  • [ 313706-15-9 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: at 100℃; for 3 h;
Stage #2: at 0 - 20℃; for 16 h;
Stage #3: at 0 - 20℃; for 16 h;
Preparation Example 1-56-3(S)-Pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester The compound obtained in Preparation Example 1-56-2 (0.66 g, 3.35 mmol) was mixed with aqueous solution of concentrated hydrochloric acid (5 mL), and the mixture was stirred at 100° C. for 3 hours. The mixture was cooled to room temperature, distilled under reduced pressure to remove the solvent, dissolved in methanol (10 mL), and cooled to 0° C. Chlorotrimethylsilane (1.45 g, 13.39 mmol) was added thereto, and the mixture was stirred at room temperature for 16 hours, cooled to 0° C. again, and diisopropylethylamine (2.59 g, 20.09 mmol) and di-t-butyl dicarbonate (0.8 g, 3.68 mmol) were added thereto. The mixture was stirred at room temperature for 16 hours, distilled under reduced pressure to remove the solvent, diluted with ethyl acetate, and washed with water and brine. The organic layer was dried with anhydrous magnesium sulfate, distilled under reduced pressure, and purified by column chromatography using 3:1 mixture solvent of hexane and ethyl acetate to obtain the title compound (0.66 g, 70percent).1H NMR (500 MHz, CDCl3); δ 3.71 (3H, s), 3.673.40 (3H, m), 3.34 (1H, m), 3.04 (1H, m), 2.12 (2H, br s), 1.45 (9H, s)
Reference: [1] Patent: US2011/166121, 2011, A1, . Location in patent: Page/Page column 44
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