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[ CAS No. 58012-34-3 ] {[proInfo.proName]}

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Chemical Structure| 58012-34-3
Chemical Structure| 58012-34-3
Structure of 58012-34-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 58012-34-3 ]

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Product Details of [ 58012-34-3 ]

CAS No. :58012-34-3 MDL No. :MFCD11045783
Formula : C10H16O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XHNJFNLTFMAPQB-UHFFFAOYSA-N
M.W : 184.23 Pubchem ID :12666966
Synonyms :
Chemical Name :Ethyl 2-(4-oxocyclohexyl)acetate

Calculated chemistry of [ 58012-34-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.55
TPSA : 43.37 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 0.84
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.25
Solubility : 10.4 mg/ml ; 0.0566 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 8.55 mg/ml ; 0.0464 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.49 mg/ml ; 0.00809 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 58012-34-3 ]

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

Application In Synthesis of [ 58012-34-3 ]

* 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 [ 58012-34-3 ]

[ 58012-34-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 58012-34-3 ]
  • [ 1166829-70-4 ]
  • 2
  • [ 58012-34-3 ]
  • [ 101335-11-9 ]
  • ethyl 2-(4-(2-chloro-4-fluorophenyl)-4-hydroxycyclohexyl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% Step 1. Ethyl 2-(4-(2-chloro-4-fluorophenyl)-4-hydroxycyclohexyl)acetate. A solution of n-butyllithium in hexanes (1.6 M, 81.4 mL, 130 mmol) was added dropwise to a solution of 2- chloro-4-fluoro-l-iodobenzene (16.6 mL, 130 mmol) in tetrahydrofuran (197 mL) at -78C. The reaction mixture was allowed to stir at -78C for 1 h before the addition of ethyl 2-(4- oxocyclohexyl)acetate (19.2 mL, 109 mmol) in one portion. The reaction was allowed to warm to room temperature and stirred at room temperature for 1 h. The reaction was quenched with a saturated solution of ammonium chloride (500 mL) and extracted with EtOAc (3 x 150 mL), combined organics dried (Na2S04) and concentrated under reduced pressure. The residue was purified by flash chromatography on silica, eluting with 0-40% EtOAc in hexanes to yield the product as a colorless oil (26.7 g, 78%). 1H NMR (400 MHz, CDCb) d 7.65 (dd, / = 8.86, 6.30 Hz, 1H), 7.21 - 7.09 (m, 1H), 7.03 - 6.94 (m, 1H), 4.27 - 4.07 (m, 5H), 2.62 - 2.47 (m, 2H), 2.46 - 2.18 (m, 10H), 2.15 - 1.82 (m, 6H), 1.78 - 1.34 (m, 7H), 1.34 - 1.22 (m, 7H). [M-H2O+H] = 283.1.
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