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[ CAS No. 609781-33-1 ] {[proInfo.proName]}

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Chemical Structure| 609781-33-1
Chemical Structure| 609781-33-1
Structure of 609781-33-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 609781-33-1 ]

CAS No. :609781-33-1 MDL No. :MFCD24470001
Formula : C17H24N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :PMEPMWIIELZLHZ-UHFFFAOYSA-N
M.W : 320.38 Pubchem ID :23068080
Synonyms :

Calculated chemistry of [ 609781-33-1 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.53
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 90.7
TPSA : 81.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.21
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.309 mg/ml ; 0.000964 mol/l
Class : Soluble
Log S (Ali) : -3.56
Solubility : 0.0875 mg/ml ; 0.000273 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.254 mg/ml ; 0.000794 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.44

Safety of [ 609781-33-1 ]

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 [ 609781-33-1 ]

* 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 [ 609781-33-1 ]
  • Downstream synthetic route of [ 609781-33-1 ]

[ 609781-33-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 619-57-8 ]
  • [ 109384-19-2 ]
  • [ 609781-33-1 ]
YieldReaction ConditionsOperation in experiment
21% With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at 0 - 20℃; (a)
Synthesis of tert-butyl 4-[4-(aminocarbonyl)-phenoxy]piperidine-1-carboxylate
To a solution of p-hydroxybenzamide (343 mg, 2.50 mmol) in tetrahydrofuran (10 ml) were added tert-butyl 4-hydroxy-1-piperidinecarboxylate (503 mg, 2.50 mmol) and triphenylphosphine (656 mg, 2.50 mmol), followed by adding thereto ethyl azodicarboxylate (1.15 ml, 2.50 mmol) under ice-cooling, and the resulting mixture was stirred overnight at room temperature.
Then, the reaction mixture was concentrated and the crude product thus obtained was purified by a silica gel column chromatography (chloroform/methanol = 99/1) to obtain tert-butyl 4-[4-(aminocarbonyl)phenoxy]-piperidine-1-carboxylate (169 mg, 21percent).
1H-NMR (DMSO-d6) δ; 1.39(s, 9H), 1.45-1.6 0(1H, m), 1.89-1.92 (1H, m), 3.13-3.20(2H, m), 3.62 - 3.69 (2H, m), 4.61-4.66 (1H, m), 6. 99 (2H, d, J=8.8Hz), 7.15(1H, m), 7.80 (1H, m), 7.81 (2H, d, J=8.8Hz).
Reference: [1] Patent: EP1500643, 2005, A1, . Location in patent: Page 24
  • 2
  • [ 333954-86-2 ]
  • [ 609781-33-1 ]
Reference: [1] Patent: WO2005/61442, 2005, A1, . Location in patent: Page/Page column 46
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