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[ CAS No. 321337-38-6 ] {[proInfo.proName]}

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Chemical Structure| 321337-38-6
Chemical Structure| 321337-38-6
Structure of 321337-38-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 321337-38-6 ]

CAS No. :321337-38-6 MDL No. :MFCD31657114
Formula : C17H25NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :JVRJJDPEIIEIIA-UHFFFAOYSA-N
M.W : 307.38 Pubchem ID :22632413
Synonyms :

Calculated chemistry of [ 321337-38-6 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 88.73
TPSA : 59.0 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.49
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.247 mg/ml ; 0.000803 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.143 mg/ml ; 0.000465 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.138 mg/ml ; 0.00045 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.46

Safety of [ 321337-38-6 ]

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 [ 321337-38-6 ]

* 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 [ 321337-38-6 ]
  • Downstream synthetic route of [ 321337-38-6 ]

[ 321337-38-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 210962-44-0 ]
  • [ 321337-38-6 ]
YieldReaction ConditionsOperation in experiment
350 mg With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 0.5 h; To a solution of tert-butyl 4-(4-(ethoxycarbonyl)phenoxy)piperidine-1-carboxylate (500 mg, 1.43 mmol) in THF (10 mL) was added LiAlH4 (0.16 g, 4.29 mmol) at 0 °C. The reaction was stirred at this temperature for 30 min.1M aqueous NaOH (10 mL) was added to the reaction vessel and the resulting biphasic mixture was extracted with DCM (3 x 50 mL). The organic phase was washed with saturated aqueous NaCl (2 x 50 mL). The combined organics were dried over anhydrous Na2SO4, filtered and concentrated in vacuo to provide tert-butyl 4-(4-(hydroxymethyl)phenoxy)piperidine-1- carboxylate (350 mg, 1.14 mmol) as a colorless oil.
Reference: [1] Patent: WO2018/26371, 2018, A1, . Location in patent: Paragraph 0243
  • 2
  • [ 541-41-3 ]
  • [ 162046-56-2 ]
  • [ 321337-38-6 ]
Reference: [1] Patent: US2003/186969, 2003, A1,
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