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[ CAS No. 697306-45-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 697306-45-9
Chemical Structure| 697306-45-9
Chemical Structure| 697306-45-9
Structure of 697306-45-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 697306-45-9 ]

CAS No. :697306-45-9 MDL No. :MFCD06410644
Formula : C12H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :TXXOCHYAPLXLKC-UHFFFAOYSA-N
M.W :191.27 Pubchem ID :17768191
Synonyms :

Calculated chemistry of [ 697306-45-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.86
TPSA : 23.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.126 mg/ml ; 0.000656 mol/l
Class : Soluble
Log S (Ali) : -3.29
Solubility : 0.0976 mg/ml ; 0.00051 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.362 mg/ml ; 0.00189 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 697306-45-9 ]

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 [ 697306-45-9 ]

* 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 [ 697306-45-9 ]
  • Downstream synthetic route of [ 697306-45-9 ]

[ 697306-45-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 697306-45-9 ]
  • [ 111153-74-3 ]
YieldReaction ConditionsOperation in experiment
90% With N-(tert-butyl)benzenesulfinimidoyl chloride; 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at -78 - -60℃; for 1 h; (1-PHENYL-PIPERIDIN-4-YL)-METHANOL (0.81 g, 4.23 mmol) and DBU (1.29 g, 8.46 mmol) were dissolved in dehydrating dichloromethane (17 mL) and the mixture was cooled TO-78°C. Thereto was added a solution of N-tert- butylphenylsulfinimidoyl chloride (1.0 g/) in dichloromethane (5 mL) and the mixture was stirred while MAINTAINING-60°C or below for 1 hr. Water was added to the reaction solution and the mixture was extracted with diethyl ether. The extract was dried (MGSO4) and concentrated. The residue was purified by silica gel column chromatography (developing solvent: hexane/ethyl acetate = 4/1) to give the title compound (720 mg, yield 90percent). 1H NMR (400 MHz, CDC13) 8 ppm: 1.75-1. 85 (m, 2 H), 2.00- 2.06 (m, 2 H), 2.36-2. 46 (m, 1 H), 2.83-2. 90 (m, 2 H), 3.61 (t, J = 3.8 Hz, 1 H), 3.64 (t, J = 3.8 Hz, 1 H), 6.84- 6.96 (m, 3 H), 7.23-7. 29 (m, 2 H), 9.71 (s, 1 H).
Reference: [1] Patent: WO2004/46107, 2004, A1, . Location in patent: Page 227-228
  • 2
  • [ 247022-37-3 ]
  • [ 697306-45-9 ]
YieldReaction ConditionsOperation in experiment
99% With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 2 h; To a solution of ethyl 1-phenylpiperidine-4-carboxylate (2.6 g, 6.86 mmol) in THF. (32 mL) cooled to 0°C was added aluminum lithium hydride (325 mg, 8.58 mmol) and the mixture was stirred at 0°C for 2 hrs. To the reaction solution was added saturated aqueous ammonium chloride solution and insoluble materials were removed by decantation. The organic layer was dried over anhydrous magnesium sulfate and concentrated. The residue was purified by silica gel column chromatography (developing solvent: hexane/ethyl acetate = 4/1) to give the title compound as a colorless solid (1.3 g, 99percent). 1H NMR (400 MHz, CDC13) 8 ppm : 1.25-1. 46 (m, 3 H), 1.62- 1.69 (m, 1 H), 1. 83-1. 88 (m, 2 H), 2.72 (td, J = 12.2, 2.4 Hz, 1 H), 3.55 (t, J = 5. 8 Hz, 2 H), 3. 69-3. 74 (m, 2 H), 6.81-6. 96 (m, 3 H), 7.23-7. 28 (m, 2 H).
Reference: [1] Patent: WO2004/46107, 2004, A1, . Location in patent: Page 227
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