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[ CAS No. 98-78-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 98-78-2
Chemical Structure| 98-78-2
Structure of 98-78-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 98-78-2 ]

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Product Details of [ 98-78-2 ]

CAS No. :98-78-2 MDL No. :MFCD01320173
Formula : C6H8O3 Boiling Point : No data available
Linear Structure Formula :C5H7(O)COOH InChI Key :RDSNBKRWKBMPOP-UHFFFAOYSA-N
M.W : 128.13 Pubchem ID :227798
Synonyms :
Chemical Name :3-Oxo-cyclopentane-carboxylic acid

Calculated chemistry of [ 98-78-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.81
TPSA : 54.37 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.7
Log Po/w (XLOGP3) : -0.43
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : -0.11
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : 0.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.3
Solubility : 64.6 mg/ml ; 0.504 mol/l
Class : Very soluble
Log S (Ali) : -0.25
Solubility : 72.6 mg/ml ; 0.567 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.26
Solubility : 70.2 mg/ml ; 0.548 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 98-78-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 98-78-2 ]

* 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 [ 98-78-2 ]

[ 98-78-2 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 64-17-5 ]
  • [ 98-78-2 ]
  • [ 5400-79-3 ]
YieldReaction ConditionsOperation in experiment
96% With thionyl chloride; at 15 - 20℃; General procedure: To a solution of 3-oxocyclohexane carboxylic acid (63.0g, 0.443mol) in ethanol (950mL), SOCl2 (38.8mL, 0.532mol) was added at 15C. The reaction mixture was stirred at rt overnight, and then evaporated under reduced pressure. The residue was dissolved in CHCl3 (500mL) and stirred with saturated aq NaHCO3 (200mL) for 30min. The layers were separated, and the aqueous layer was extracted with CHCl3 (2×50mL). The combined organic phases were dried over Na2SO4 and evaporated in vacuo. The residue was distilled under reduced pressure to give 23.
  • 2
  • [ 5400-79-3 ]
  • [ 98-78-2 ]
  • 3
  • [ 98-78-2 ]
  • [ 75-03-6 ]
  • [ 5400-79-3 ]
YieldReaction ConditionsOperation in experiment
71% With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; for 18h; A solution of cyclopentanone-3-carboxylic acid (5.00 g, 39 mmol), caesium carbonate (12.82 g, 39 mmol) and ethyl iodide (9.12 g, 4.75 ml, 58.5 mmol) in DMF (50 ml) was stirred at RT for 18 h. The mixture was then concentrated i. vac., the residue was taken up in toluene, the mixture was concentrated again and 2 N hydrochloric acid and EtOAc were then added. The aq. phase was extracted with EtOAc (3×30 ml) and the combined organic phases were washed with aq. sodium thiosulfate soln. The organic phase was dried with Na2SO4 and concentrated i. vac.Yield: 4.34 g (71%)
  • 4
  • [ 98-78-2 ]
  • [ 785777-87-9 ]
  • 3-(2-bromo-6-(trifluoromethyl)pyrimidin-4-yl)cyclopentanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
33% With ammonium peroxydisulfate; silver nitrate; In water; acetonitrile; at 60℃; for 2h; General procedure: Toa vial was added pyrimidine (0.42-0.65 mmol, 1.0 equiv.) (if solid), carboxylic acid (3.0 equiv.) (if solid), silver nitrate (4.0 equiv.) and ammonium persulfate (5.0equiv.). Acetonitrile (5 mL) and water(5 mL) were then added (followed by the pyrimidine and/or carboxylic acid if liquids) and the vial was capped and heated to 60 C for 2 h. The reaction mixture was monitored by TLC and LCMS. The reaction mixture was quenched by the addition of concentrated ammonium hydroxide (0.8 mL) and water (3.2 mL), diluted with brine and filtered through Celite. The filtrate was then extracted with DCM (3 x10 mL) and the organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo. The residue was adsorbed onto silica and purified by flash chromatography (0-50% EtOAc in heptane) to afford the desired compound.
  • 5
  • [ 98-78-2 ]
  • [ 5400-79-3 ]
  • 6
  • [ 98-78-2 ]
  • [ 446065-11-8 ]
  • 3-(cyclohexanecarbonyl)cyclopentan-1-one [ No CAS ]
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