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[ CAS No. 309915-46-6 ] {[proInfo.proName]}

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Chemical Structure| 309915-46-6
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Product Details of [ 309915-46-6 ]

CAS No. :309915-46-6 MDL No. :MFCD06797728
Formula : C11H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PGZCVLUQTJRRAA-DTWKUNHWSA-N
M.W : 214.30 Pubchem ID :24903576
Synonyms :

Calculated chemistry of [ 309915-46-6 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.12
TPSA : 41.57 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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.84
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 3.38 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (Ali) : -1.79
Solubility : 3.44 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.6
Solubility : 5.42 mg/ml ; 0.0253 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.08

Safety of [ 309915-46-6 ]

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 [ 309915-46-6 ]

* 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 [ 309915-46-6 ]
  • Downstream synthetic route of [ 309915-46-6 ]

[ 309915-46-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 431062-01-0 ]
  • [ 309915-46-6 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogen; acetic acid In methanol at 20℃; for 48 h; A solution of 4-(4-Fluoro-benzyl)-2R,5S-dimethyl-piperazine-1-carboxylic acid tert-butyl ester (37.8 g, 117.4 mmol) in MeOH (250 mL) and glacial aceticic acid (30 mL) was stirred and purged with N2 for 10 min in a 2-L hydrogenation flask. To the mixture was added palladium hydroxide (3.8 g, 20 wt. percent) and it was shaking for 48 h at RT under 40 psi H2. The resulting mixture was filtered with Celite and washed with MeOH. The filtrate was evaporated on rotavap and pumped to dryness to give 37.64 g (100percent) of the desired product. M+H+(215).
Reference: [1] Patent: US2004/142940, 2004, A1, . Location in patent: Page/Page column 29
[2] Patent: US2004/142940, 2004, A1, . Location in patent: Page/Page column 44-45
[3] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 3, p. 828 - 831
  • 2
  • [ 431062-00-9 ]
  • [ 309915-46-6 ]
YieldReaction ConditionsOperation in experiment
100% With formic acid In methanol at 20℃; for 2 h; Inert atmosphere a-2-1-6)
Preparation of (2R,5S)-tert-butyl 2,5-dimethylpiperazine-1-carboxylate
Under an argon atmosphere, (2R,5S)-tert-butyl 4-benzyl-2,5-dimethylpiperazine-1-carboxylate (2.0 g, 6.57 mmol) was dissolved in methanol (60 mL), and added 10percent palladium carbon (670 mg) and formic acid (1.5 g, 32.9 mmol).
The mixture was stirred at room temperature for 2 hours.
Then, the reaction solution was filtered through a pad of celite, and concentrated in vacuo.
The obtained residue was added chloroform and a saturated aqueous solution of sodium hydrogen carbonate, extracted with chloroform, dried over sodium sulfate, concentrated in vacuo, and the title compound (1.56 g, >100percent) was obtained as a yellow oil.
1H-NMR (CDCl3) δ: 1.17 (3H, d, J=6.6 Hz), 1.21 (3H, d, J=6.8 Hz), 1.46 (9H, s), 2.48 (1H, dd, J=2.9, 13.0 Hz), 3.03-3.15 (1H, m), 3.18-3.23 (2H, m), 3.54 (1H, dd, J=2.0, 13.4 Hz), 4.08-4.14 (1H, m).
Reference: [1] Patent: US2010/280013, 2010, A1, . Location in patent: Page/Page column 28
  • 3
  • [ 24424-99-5 ]
  • [ 2815-34-1 ]
  • [ 309915-46-6 ]
Reference: [1] Patent: WO2018/119362, 2018, A2, . Location in patent: Paragraph 00172; 00173
  • 4
  • [ 1238951-64-8 ]
  • [ 309915-46-6 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2010, vol. 1, # 7, p. 365 - 369
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