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[ CAS No. 122-72-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 122-72-5
Chemical Structure| 122-72-5
Structure of 122-72-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 122-72-5 ]

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Product Details of [ 122-72-5 ]

CAS No. :122-72-5 MDL No. :MFCD00026216
Formula : C11H14O2 Boiling Point : No data available
Linear Structure Formula :CH3COO(CH2)3C6H5 InChI Key :JRJGKUTZNBZHNK-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :31226
Synonyms :

Calculated chemistry of [ 122-72-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.92
TPSA : 26.3 ?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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.502 mg/ml ; 0.00282 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.333 mg/ml ; 0.00187 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0367 mg/ml ; 0.000206 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 122-72-5 ]

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

Application In Synthesis of [ 122-72-5 ]

* 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 [ 122-72-5 ]

[ 122-72-5 ] Synthesis Path-Downstream   1~10

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YieldReaction ConditionsOperation in experiment
With dmap; triethylamine; In dichloromethane; at 0 - 20℃; for 1h; Acetyl chloride (13.66 g) was added into a solution of 3 -phenyl- 1-propanol (15.8 g), Et3N (32.3 mL) and DMAP (1.417 g) in dichloromethane (DCM) (250 mL) at 0 C dropwise. The resultant mixture was stirred at the same temperature. After 1 hour, the mixture was allowed to warm to room temperature and stirred overnight. The mixture was washed with 1 M HC1 and brine. The organic phase was then dried over anhydrous Na2SC>4. After filtration, the filtrate was concentrated in vacuo to afford 3-phenylpropyl acetate (11.8 g) as a yellow oil. -NuMuRho (400 MHz, CDC13) delta ppm 1.93-2.01 (m, 2H), 2.06 (s, 3H), 2.69 (t, J= 7.2 Hz, 2H), 4.09 (t, J= 6.4 Hz, 2H), 7.18-7.22 (m, 3H), 7.26-7.31 (m, 2H); MS(ES+) m/z 179 (MH+).
  • 3
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  • [ 854665-69-3 ]
  • 4
  • [ 637-59-2 ]
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  • 5
  • [ 506-96-7 ]
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  • 7
  • [ 104-54-1 ]
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  • 8
  • [ 2046-33-5 ]
  • [ 104-53-0 ]
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  • 9
  • [ 103-54-8 ]
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YieldReaction ConditionsOperation in experiment
>= 99% With C40H56N2RuSi4; hydrogen; In toluene; at 25℃; under 7600.51 Torr; for 6h;Schlenk technique; Autoclave; A magnetic stirrer was placed in a 20 mE Schlenk tube and the tube was dried by heating under a reduced pressure of 5 Pa, after which the tube interior was purged with argon. Ruthenium Complex C (7.7 mg, 0.010 mmol) was added as the catalyst to this Schlenk tube and dissolved in toluene (2 mE). To this solution was added cinnamyl acetate (176 mg, 1 .0 mmol). The resulting solution was transferred to an autoclave and the interior of the autoclave was purged with hydrogen. Next, the solution was stirred for 6 hours at roomtemperature under a hydrogen atmosphere at a pressure of 10 atmospheres. Anisole was added as an internal reference, the ?H-NMR spectrum was measured, and the structure and yield of the product were determined. The structure of the resulting compound was confirmed from the ?H and ?3C- NMR spectra. These results are shown as Entry 10 in Table6.?H-NMR (400 MHz, CDC13) &1.96 (m, 2H,PhCH2CH2CH2-), 2.06 (s, 3H, Me), 2.70 (m, 2H, 2H,PhCH2CH2CH2-), 4.09 (t, 2H, J6.8 Hz,PhCH2CH2CH2-), 7.17-7.23 (m, 3H, Ph), 7.27-7.32 (m,2H, Ph).?3C-NMR (100 MHz, CDC13) &21.1, 30.3, 32.3, 64.0,126.2, 128.5, 128.6, 141.3, 171.3.
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