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Chemical Structure| 301221-57-8
Chemical Structure| 301221-57-8
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Product Details of [ 301221-57-8 ]

CAS No. :301221-57-8 MDL No. :MFCD13659424
Formula : C12H24N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SXJRBPRPVOCIFE-UHFFFAOYSA-N
M.W : 244.33 Pubchem ID :46911994
Synonyms :

Calculated chemistry of [ 301221-57-8 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.08
TPSA : 75.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 0.3
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 0.32
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.21
Solubility : 14.9 mg/ml ; 0.0611 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 8.59 mg/ml ; 0.0351 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.8
Solubility : 38.8 mg/ml ; 0.159 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.77

Safety of [ 301221-57-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 301221-57-8 ]

* 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 [ 301221-57-8 ]
  • Downstream synthetic route of [ 301221-57-8 ]

[ 301221-57-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 301221-56-7 ]
  • [ 301221-57-8 ]
YieldReaction ConditionsOperation in experiment
99% With hydrogen In methanol Compound 1013B (1.24 g, 4.5 mmol) was treated with Pd/C in methanol in a Parr shaker under H2 atmosphere (50 psi) overnight. After filtering off the catalyst and concentration of solvent, compound 1013C (1.1 g, 99percent) was used without further purification.
80% With palladium 10% on activated carbon; ammonium formate In methanol at 20℃; for 18 h; Preparation S ferf-butyl 4-(2-amino-1-hydroxyethyl)pi utyl-4-piperidine-1-carboxylate] To a solution of ferf-butyl 4-(1-hydroxy-2-nitroethyl)piperidine-1-carboxylate ( 780 mg 2.84 mmol), in MeOH (20 ml) were added ammonium formate (693 mg 11.18 mmol) and 10percent Pd/C (100 mg) The reaction was stirred at room temperature for 18 hours, then filtered throug Celite, washing with MeOH and THF and evaporated, to afford the title compound (554 mg 80percent yield).1H NMR (400 MHz, DMSO-de) δ 3.89 - 4.02 (m, 2H), 3.35 (br. s., 1 H), 2.79 (dd, J = 3.1 1 , 12.76 Hz, OH), 2.56 - 2.65 (m, 3H), 1.69 (d, J = 13.06 Hz, 1 H), 1.44 - 1.57 (m, 1 H), 1.39 (s, 9H), 1.1 1 (dd, J = 4.21 , 12.39 Hz, 2H).C12H24N203
Reference: [1] Patent: WO2006/19768, 2006, A1, . Location in patent: Page/Page column 140
[2] Patent: WO2013/50448, 2013, A1, . Location in patent: Page/Page column 64; 65
[3] Patent: US2014/249146, 2014, A1, . Location in patent: Page/Page column
[4] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 13, p. 3419 - 3424
[5] Patent: US2012/252815, 2012, A1, . Location in patent: Page/Page column 60
[6] Journal of Medicinal Chemistry, 2017, vol. 60, # 24, p. 10056 - 10070
  • 2
  • [ 913642-47-4 ]
  • [ 301221-57-8 ]
Reference: [1] Patent: WO2006/113837, 2006, A2, . Location in patent: Page/Page column 131
  • 3
  • [ 137076-22-3 ]
  • [ 301221-57-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 13, p. 3419 - 3424
[2] Patent: US2012/252815, 2012, A1,
[3] Patent: US2014/249146, 2014, A1,
[4] Journal of Medicinal Chemistry, 2017, vol. 60, # 24, p. 10056 - 10070
[5] Patent: WO2006/113837, 2006, A2,
[6] Patent: WO2013/50448, 2013, A1,
  • 4
  • [ 123855-51-6 ]
  • [ 301221-57-8 ]
Reference: [1] Patent: WO2006/113837, 2006, A2,
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