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[ CAS No. 17564-64-6 ] {[proInfo.proName]}

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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 17564-64-6
Chemical Structure| 17564-64-6
Structure of 17564-64-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17564-64-6 ]

CAS No. :17564-64-6 MDL No. :MFCD00005898
Formula : C9H6ClNO2 Boiling Point : -
Linear Structure Formula :C6H4(C(O))2NCH2Cl InChI Key :JKGLRGGCGUQNEX-UHFFFAOYSA-N
M.W : 195.60 Pubchem ID :87154
Synonyms :

Calculated chemistry of [ 17564-64-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.52
TPSA : 37.38 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.394 mg/ml ; 0.00202 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.505 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.16 mg/ml ; 0.000818 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 17564-64-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P273-P280-P301+P310-P305+P351+P338 UN#:2811
Hazard Statements:H301-H315-H317-H319-H335-H412 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 17564-64-6 ]

* 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.

  • Downstream synthetic route of [ 17564-64-6 ]

[ 17564-64-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 17564-64-6 ]
  • [ 473838-66-3 ]
  • benzyl 5-[(1,3 -dioxoi soindolin-2-yl)methyl]-3,3-dimethyl-4-oxo-piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
21% (Bis(trimethylsilyl)amino)lithium (2.4 mL of a 1 M solution in THF, 2.4 mmol) was added dropwise to a solution of <strong>[473838-66-3]benzyl 3,3-dimethyl-4-oxo-piperidine-1-carboxylate</strong> (500 mg, 2 mmol) in THF (7 mL) at -78 C under N2. After 90 minutes, a solution of 2- (chloromethyl)isoindoline-1,3-dione (560 mg, 3 mmol) in THF (2 mL) was added. The reaction mixture was stirred for 1 hour then quenched by the addition of saturated aqueous NH4Cl solution (~2 mL). The reaction mixture was diluted with EtOAc, washed with a saturated aqueous sodium bicarbonate solution and brine. The organic phase was dried (MgSO4), filtered and concentrated in vacuo. The residue was purified by column chromatography (silica, PE/EtOAc gradient elution) and then by reverse phase chromatography (C18, MeCN / water- 0.1% ammonium hydroxide as eluent) to give benzyl 5-[(1,3-dioxoisoindolin-2-yl)methyl]-3,3-dimethyl-4-oxo-piperidine-1- carboxylate as a colourless oil (180 mg, 21%); MS m/z: 421 (M+H)+.
  • 2
  • [ 17564-64-6 ]
  • [ 473838-66-3 ]
  • benzyl 5-((1,3-dioxoisoindolin-2- yl)methyl)-4,4-difluoro-3,3-dimethylpiperidine-1-carboxylate [ No CAS ]
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