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[ CAS No. 832710-65-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 832710-65-3
Chemical Structure| 832710-65-3
Structure of 832710-65-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 832710-65-3 ]

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Product Citations

Product Details of [ 832710-65-3 ]

CAS No. :832710-65-3 MDL No. :MFCD02179151
Formula : C8H15ClN2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :DLQSUWJKWQAKJH-UHFFFAOYSA-N
M.W : 190.67 Pubchem ID :42614558
Synonyms :

Calculated chemistry of [ 832710-65-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.68
TPSA : 41.13 ?2

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) : -7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.32
Log Po/w (WLOGP) : -0.08
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 0.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 11.4 mg/ml ; 0.0597 mol/l
Class : Very soluble
Log S (Ali) : -0.75
Solubility : 34.1 mg/ml ; 0.179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.65 mg/ml ; 0.00865 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 832710-65-3 ]

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

Application In Synthesis of [ 832710-65-3 ]

* 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.

  • Downstream synthetic route of [ 832710-65-3 ]

[ 832710-65-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 625099-22-1 ]
  • [ 832710-65-3 ]
  • C26H35F3N4O2 [ No CAS ]
  • C26H35F3N4O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 18; A mixture of the Intermediate 4 (176 mg, 0.5 mmol), the spiropiperidine (as HCl salt, 115 mg, 0.6 mmol), DIEA (100 mg, 0.8 mmol), molecular sieves (4 , 200 mg) and sodium triacetoxyborohydride (212 mg, 1.0 mmol) in dichloromethane (10 mL) was stirred overnight. The reaction was quenched with sat. aq. sodium carbonate. The solid was removed by filtration through celite. The crude product was extracted into dichloromethane and purified on preparative TLC (1000 micron, 10%[aq. NH4OH/MeOH 1/9]/DCM). The title compound was obtained as a mixture of cis and trans racemic isomers (155 mg, 63%). LC-MS calc. for C26H35F3N4O2: 492; Found: 493 (M+H).
  • 2
  • [ 832710-65-3 ]
  • [ 20017-68-9 ]
  • [ 832710-62-0 ]
YieldReaction ConditionsOperation in experiment
44.9% With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 60℃; for 8h; To a mixture of 1. 49 g (7. 8 mmol) of 2, 8-diaza- spiro [4. 5] decan-l-one hydrochloride, 2. 39 g (8. 6 mmol) of 3, 3-diphenylpropyl bromide and 3. 23 g (23. 4 mmol) of potassium carbonate was added 40 mL of anhydrous DMF. The reaction mixture was stirred for 8 hours at 60C. Then 10 mL of water was added and the solution was extracted with DCM (2 x 100 mL). The combined organic layers were dried over sodium sulfate, filtered and evaporated in vacuo. The yellow crude oil was purified by flash chromatography on silica gel (DCM/methanol 100 : 0 to 90 : 10) and 8- (3, 3-diphenylpropyl)-2, 8-diaza- spiro [4. 5] decan-l-one was isolated as a pale yellow solid (1. 22 g, 44. 9%). 1H NMR (400 MHZ, DMSO-D6) : o [PPM] 7. 49 (br s, 1H), 7. 3-7. 22 (m, 8H), 7. 13 (m, 2H), 3. 97 (t, 1H), 3. 09 (t, 2H), 2. 67 (m, 2H), 2. 13 (m, 4H), 1. 86 (m, 4H), 1. 63 (t x d, 2H), 1. 25 (br d, 2H).
  • 3
  • [ 832710-65-3 ]
  • [ 841200-43-9 ]
  • [ 841200-68-8 ]
YieldReaction ConditionsOperation in experiment
49% With Silicycle dimethylamine resin; In acetonitrile; at 80℃; for 18h; A suspension of 2-[4-(2-bromo-ethoxy)-phenoxy]-benzothiazole (EXAMPLE 9; 257 mg, 0.73 mmol), <strong>[832710-65-3]2,8-diaza-spiro[4.5]decan-1-one hydrochloride</strong> (153 mg, 0.80 mmol) and Silicycle dimethylamine resin (1.7 g, 2.4 mmol) in CH3CN was heated to 80 C. for 18 h. The reaction mixture was filtered, and the collected resin was rinsed with CH3CN. The combined filtrates were concentrated under reduced pressure to a crude solid, which was purified on SiO2 (10 g; 0-100% 10% [2 M NH3 in CH3OH] in CH2Cl2/CH2Cl2) to provide an off-white solid (152 mg, 49% yield). MS (ESI): mass calculated for C23H25N3O3S, 423.16; m/z found, 424.2 [M+H]+. 1H NMR (400 MHz, CDCl3): 7.78 (dd, J=8.1, 0.6, 1H), 7.69 (dd, J=8.0, 0.8, 1H), 7.41 (dt, J=7.5, 1.3, 1H), 7.32-7.27 (m, 3H), 7.00 (m, 2H), 6.36 (br s, 1H), 4.15 (t, J=5.9, 2H), 3.36 (t, J=7.0, 2H), 3.00, (dt, J=11.9, 3.9, 2H), 2.87 (t, J=5.8, 2H), 2.32 (dt, J=11.5, 2.4, 2H), 2.10-1.98 (m, 2H), 2.07 (t, J=7.0, 2H), 1.50 (br d, J=13.3, 2H).
49% With Silicycle dimethylamine resin; In acetonitrile; at 80℃; for 18h; EXAMPLE 25; 8-F2- [4- (BENZOTHIAZOL-2-YLOXY)-PHENOXY]-ETHYL}-2, 8-diaza-spiro [4.5] decan-1-one; A suspension of 2- [4- (2-BROMO-ETHOXY)-PHENOXY]-BENZOTHIAZOLE (EXAMPLE 9; 257 mg, 0.73 MMOL), 2,8-diaza-spiro [4.5] DECAN-1-ONE hydrochloride (153 mg, 0.80 MMOL) and SILICYCLEE DIMETHYLAMINE resin (1.7 g, 2.4 MMOL) in CH3CN was heated to 80 C for 18 h. The reaction mixture was filtered, and the collected resin was rinsed with CH3CN. The combined filtrates were concentrated under reduced pressure to a crude solid, which was purified on Si02 (10 g ; 0-100% 10% [2 M NH3 in CH30H] in CH2CI2/CH2CI2) to provide an off-white solid (152 mg, 49% yield). MS (ESI) : mass calculated for C23H25N303S, 423.16 ; m/z found, 424.2 [M+H] +. 1H NMR (400 MHz, CDC13) : 7.78 (dd, J = 8.1, 0.6, 1 H), 7.69 (dd, J = 8.0, 0.8, 1H), 7.41 (dt, J = 7.5, 1.3, 1 H), 7.32-7. 27 (m, 3H), 7.00 (m, 2H), 6. 36 (BR S, 1 H), 4.15 (t, J = 5.9, 2H), 3.36 (t, J = 7.0, 2H), 3.00, (dt, J = 11.9, 3.9, 2H), 2.87 (t, J = 5. 8, 2H), 2.32 (dt, J = 11.5, 2.4, 2H), 2.10-1. 98 (m, 2H), 2.07 (t, J = 7.0, 2H), 1.50 (br d, J = 13.3, 2H)
  • 4
  • [ 832710-65-3 ]
  • [ 24424-99-5 ]
  • [ 268550-48-7 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In tetrahydrofuran; water;pH ~ 10; To a solution of 2, 8-diaza-spiro [4.5] decan-l-one hydrochloride (763 mg, 4 mmol, 1 equiv) in 10 mL of 1 : 1 THF and water was added (Boc) 20 (960 mg, 1.1 equiv). The pH of the solution was adjusted to-10 by addition of K2CO3. Upon completion, the mixture was extraction with EtOAc. Organic layer was dried over sodium sulfate, filtered, and evaporated to givel-oxo-2, 8-diaza-spiro [4,5] decane-8-carboxylic acid tert-butyl ester.
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