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[ CAS No. 621-63-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 621-63-6
Chemical Structure| 621-63-6
Structure of 621-63-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 621-63-6 ]

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Product Details of [ 621-63-6 ]

CAS No. :621-63-6 MDL No. :MFCD00051486
Formula : C6H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :IKKUKDZKIIIKJK-UHFFFAOYSA-N
M.W : 134.17 Pubchem ID :12129
Synonyms :

Calculated chemistry of [ 621-63-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.29
TPSA : 38.69 ?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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 0.4
Consensus Log Po/w : 0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.43
Solubility : 49.8 mg/ml ; 0.371 mol/l
Class : Very soluble
Log S (Ali) : -0.51
Solubility : 41.6 mg/ml ; 0.31 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.79
Solubility : 21.8 mg/ml ; 0.162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 621-63-6 ]

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

Application In Synthesis of [ 621-63-6 ]

* 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 [ 621-63-6 ]

[ 621-63-6 ] Synthesis Path-Downstream   1~12

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  • [ 101268-52-4 ]
YieldReaction ConditionsOperation in experiment
96.4% In pyridine; at -20 - 30℃; for 167.833h; To a pyridine (30 ml) solution of glycol aldehyde diethylacetal (19.8 g, 148 mmol), benzoyl chloride (51.7 ml, 444 mmol) was added dropwise at -20 to 30° C. The mixture was stirred at room temperature for 167 hours and 50 minutes. After methanol and water were added to the mixture, extraction with ethyl acetate was performed. The obtained organic layer was washed with a saturated aqueous ammonium chloride solution, saturated aqueous sodium hydrogencarbonate solution, and a saturated saline solution. After dried over anhydrous magnesium sulfate, the mixture was concentrated under reduced pressure and purified by silica gel column chromatography (elution solvent: heptane, ethyl acetate/heptane=1/9). Thereafter, purification by silica gel column chromatography (elution solvent: heptane, ethyl acetate/heptane=1/100, 1/30, 1/10) was performed again to obtain the title compound (34 g, yield: 96.4percent) as a light green oil. 1H NMR(400 MHz, CDCl3) deltappm; 1.24(6H, t, J=7 Hz), 3.58-3.68(2H, m), 3.72-3.82(2H, m), 4.34(2H, d, J=6 Hz), 4.83(1H, t, J=6 Hz), 7.42-7.48(2H, m), 7.54-7.60(1H, m), 8.02-8.09(2H, m).
  • 6
  • [ 119-26-6 ]
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  • 9
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  • 11
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  • [ 20461-86-3 ]
  • 12
  • [ 621-63-6 ]
  • phosphoric acid mono-(2,2-diethoxy-ethyl ester); barium compound [ No CAS ]
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