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Chemical Structure| 122-72-5 Chemical Structure| 122-72-5

Structure of 122-72-5

Chemical Structure| 122-72-5

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CAS No.: 122-72-5

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Product Details of [ 122-72-5 ]

CAS No. :122-72-5
Formula : C11H14O2
M.W : 178.23
SMILES Code : CC(OCCCC1=CC=CC=C1)=O
MDL No. :MFCD00026216
InChI Key :JRJGKUTZNBZHNK-UHFFFAOYSA-N
Pubchem ID :31226

Safety of [ 122-72-5 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 122-72-5 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

26.3 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.5
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

2.53
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

2.18
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

2.58
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.75
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.51

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.55
Solubility 0.502 mg/ml ; 0.00282 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.73
Solubility 0.333 mg/ml ; 0.00187 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-3.69
Solubility 0.0367 mg/ml ; 0.000206 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.59 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.21

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   1~33

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  • [ 122-72-5 ]
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
  • [ 122-72-5 ]
  • [ 854665-69-3 ]
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  • [ 637-59-2 ]
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  • 5
  • [ 506-96-7 ]
  • [ 14629-60-8 ]
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  • 7
  • [ 104-54-1 ]
  • [ 122-97-4 ]
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  • 8
  • [ 2046-33-5 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 122-72-5 ]
  • 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.
  • 10
  • [ 108-24-7 ]
  • [ 87770-91-0 ]
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  • 11
  • [ 127-08-2 ]
  • [ 104-52-9 ]
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  • [ 108-05-4 ]
  • [ 108-88-3 ]
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  • [ 7152-15-0 ]
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  • 15
  • [ 113778-60-2 ]
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  • [ 113778-61-3 ]
  • 16
  • [ 113778-63-5 ]
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  • [ 113830-21-0 ]
  • [ 113830-22-1 ]
  • 17
  • [ 122-72-5 ]
  • Acetic acid 3-(4-chlorosulfonyl-phenyl)-propyl ester [ No CAS ]
  • 18
  • [ 122-72-5 ]
  • [ 122-97-4 ]
  • [ 108-95-2 ]
  • 19
  • [ 75-36-5 ]
  • [ 122-72-5 ]
  • [ 58810-86-9 ]
YieldReaction ConditionsOperation in experiment
With aluminum (III) chloride; In dichloromethane; at 0℃; for 8h;Inert atmosphere; Acetyl chloride (2.64 g) was added into a mixture of aluminium chloride (3.74 g) and<strong>[122-72-5]3-phenylpropyl acetate</strong> (5 g) in dichloromethane (DCM) (50 mL) at 0 C dropwise under N2. Then more aluminium chloride (3.74 g) was added. The resultant mixture was stirred at 0 C for 8 hours. The reaction mixture was poured into cold 2 M HC1 slowly, and then diluted with water. The obtained mixture was extracted with DCM for 3 times. The combined organic layers were dried over anhydrous Na2SC>4. After filtration, the filtrate was concentrated under reduced pressure, and the residue was purified by chromatography on silica gel (EtOAc : PE = 0-15 %) to afford 3-(4- acetylphenyl)propyl acetate (5.7 g) as a yellow oil. LH-NMR (400 MHz, CDC13) delta ppm 1.95-2.05 (m, 2H), 2.06 (s, 3H), 2.59 (s, 3H), 2.76 (t, J= 8.0 Hz, 2H), 4.09 (t, J= 6.4 Hz, 2H), 7.28 (d, J= 8.4 Hz, 2H), 7.90 (d, J= 8.0 Hz, 2H); MS(ES+) m/z 221 (MH+).
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  • [ 108-24-7 ]
  • [ 122-72-5 ]
YieldReaction ConditionsOperation in experiment
98% With 2-N,N-dimethylaminopyridinium saccharinate; In neat (no solvent); at 25℃; for 6h; General procedure: The alcohol (2mmol) and the anhydride (2.2mmol) were mixed in a 10mL test tube and 1mol% of salt A (0.02mmol) was added. The tube was then capped (or under N2 purge) and the reaction mixture was stirred at room temperature (except for 1-methylcyclopentanol at 60C). After a couple of hours the acid effluent was evaporated in vacuum. The residue was then allowed to cool to room temperature and the salt was precipitated by adding 2mL hexane (or toluene). After filtration, salt was recovered, and then evaporating solvent from the filtrate afforded the crude ester product. The recovered salt was charged with the substrates, and the reaction mixture was then proceeded to the next run. The products were quantified with GC analysis by comparison to NMP as an internal standard. The products from the 1st run were further purified by column chromatography, and the isolated yields were compared with the GC/MS yields. They were all in good agreement.
93% With rice husk ash/TiO2 nanocomposite; In neat (no solvent); at 20℃; for 0.233333h;Green chemistry; General procedure: 1 mmol of the substrate (alcohol, phenol or amine) wasadded to a mixture of RHA/TiO2(30%) (20 mg) and aceticanhydride (1.5 mmol per OH/NH2 group) and the resulting mixture was stirred at room temperature. After completionof the reaction (mentioned by TLC), dichloromethane(20 mL) was added and the catalyst was separated byfiltration. The organic phase was washed with 10% aqueoussolution of sodium bicarbonate (2 20 mL) and dried overNa2SO4. The solvent was removed under reduced pressureto afford the desired product in good to high yields. Thespectral (IR, 1H and 13C NMR) data of new compounds arepresented below:
92% With iron(III) p-toluenesulfonate hexahydrate; In neat (no solvent); at 0℃; for 1h; General procedure: A homogenous mixture of cinnamyl alcohol (0.998 g, 7.44 mmol) and acetic anhydride (0.987 g, 0.91 mL, 9.67 mmol) was stirred as Fe(OTs)3·6H2O (0.101 g, 0.1487 mmol, 2.0 mol %) was added. The progress of the reaction was followed by GC. After 15 min, aqueous 10% Na2CO3 (10 mL) was added and the mixture was stirred for 10 min. The reaction mixture was extracted with ethyl acetate (2 × 20 mL). The combined organic layers were washed with saturated aqueous NaCl (15 mL), dried (Na2SO4), and concentrated on a rotary evaporator to yield 1.248 g (95%) of a clear, slightly yellow liquid that was identified as cinnamyl acetate and was determined to be >98% pure by 1H & 13C NMR spectroscopy, and 96% pure by GC.
89% With 20CuO-ZnO nanocatalyst; In dichloromethane; at 20℃; for 0.333333h;Green chemistry; General procedure: A heterogenous mixture of alcohol (1 mmol), acetic anhydride (1.2 mmol) and the 20CuO-ZnO nanocatalyst (0.05g) in CH2Cl2 (10 mL) was stirred at room temperature. Upon completion of the reaction, as determined by TLC, the mixture was filtered to recover the catalyst. The catalyst was washedwith CH2Cl2 (5 mL) and then dried at X C for Y h before beingused in consecutive runs. The combined organic layers were washed sequentially with 5% (w/v) NaHCO3 solution and water and then dried over MgSO4. The solvent was then removed in vacuo to give the crude product as a residue, which was purified by column chromatography over silica gel to afford the pure desired products in high yield.
86% In neat (no solvent); at 75℃; for 0.5h; General procedure: Alcohol, phenol, and/or amine (1 mmol) were added to amixture of the ZnAl2O4SiO2 nanocomposite (100 mg) andacetic anhydride (1 mmol). The mixture was stirred at 75 C(for alcohols and phenols) or at room temperature (for amines)for a time. The progress of the reaction was monitored by TLCand/or GC-MS. When the reaction was completed, ethyl acetate(10 mL) was added and the mixture was filtered to separate offthe catalyst. The catalyst was washed twice with 7.5 mL ethylacetate. The combined organic phases were washed with a10% solution of NaHCO3 and then dried over MgSO4. The solventwas removed to yield the product. If further purificationwas needed, the product was passed through a short column ofsilica gel. All products were characterized on the basis ofGC-MS, FT-IR, and 1H-NMR spectral data by comparing thesespectra with those of standard samples or literature data.
69% With triethylammonium acetate; at 20℃; for 3h; General procedure: To a stirred solution of 2-naphthol (0.2 mmol) in TEAA(2 ml), was added acetic anhydride (0.22 mmol). The solutionwas stirred for 3 hours at room temperature. After consumptionof starting material (TLC monitoring, ethyl acetate/hexane, 2:8), the product formed was diluted with 1 mlH2O and extracted with 3 x 2 ml ether. The combined organiclayer was separated, dried (Na2SO4), and evaporatedunder reduced pressure to afford the desired product. 1H and13C NMR spectra were in full accordance with the structureproposed. The water in the aqueous layer was distilled under reduced pressure leaving behind the TEAA which was furtherrecycled.

References: [1]Chemical Communications,1996,p. 2625 - 2626.
[2]Journal of Organic Chemistry,1998,vol. 63,p. 2342 - 2347.
[3]Monatshefte fur Chemie,2004,vol. 135,p. 1257 - 1263.
[4]Synthetic Communications,2002,vol. 32,p. 1337 - 1343.
[5]Synthetic Communications,2005,vol. 35,p. 483 - 491.
[6]Journal of Organometallic Chemistry,2010,vol. 695,p. 1182 - 1188.
[7]Inorganica Chimica Acta,2011,vol. 377,p. 159 - 164.
[8]Synthetic Communications,2004,vol. 34,p. 4227 - 4232.
[9]Tetrahedron,2016,vol. 72,p. 3468 - 3476.
[10]Journal of the American Chemical Society,1995,vol. 117,p. 4413 - 4414.
[11]Monatshefte fur Chemie,2002,vol. 133,p. 323 - 327.
[12]Synthetic Communications,2010,vol. 40,p. 1022 - 1028.
[13]Journal of the American Chemical Society,2007,vol. 129,p. 14775 - 14779.
[14]Comptes Rendus Chimie,2016,vol. 19,p. 1003 - 1010.
[15]Synlett,2001,p. 519 - 520.
[16]Tetrahedron Letters,2012,vol. 53,p. 6946 - 6949.
[17]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2005,vol. 44,p. 201 - 203.
[18]Journal of the Brazilian Chemical Society,2011,vol. 22,p. 1323 - 1332.
[19]Chinese Journal of Catalysis,2015,vol. 36,p. 308 - 313.
[20]Tetrahedron Letters,1998,vol. 39,p. 3263 - 3266.
[21]Monatshefte fur Chemie,2009,vol. 140,p. 1495 - 1498.
[22]Cuihua Xuebao/Chinese Journal of Catalysis,2014,vol. 35,p. 368 - 375.
[23]Monatshefte fur Chemie,2004,vol. 135,p. 279 - 282.
[24]Chinese Chemical Letters,2010,vol. 21,p. 1187 - 1190.
[25]Journal of the Iranian Chemical Society,2014,vol. 11,p. 1103 - 1112.
[26]Chemical Communications,1996,p. 1193 - 1194.
[27]Phosphorus, Sulfur and Silicon and the Related Elements,2003,vol. 178,p. 1999 - 2002.
[28]Letters in Organic Chemistry,2016,vol. 13,p. 195 - 200.
[29]Synthetic Communications,2002,vol. 32,p. 863 - 867.
[30]Polyhedron,2011,vol. 30,p. 2237 - 2243.
[31]Comptes Rendus Chimie,2011,vol. 14,p. 1080 - 1087.
[32]Dalton Transactions,2012,vol. 41,p. 11745 - 11752.
  • 22
  • [ 122-97-4 ]
  • [ 64-19-7 ]
  • [ 122-72-5 ]
YieldReaction ConditionsOperation in experiment
65% With zinc(II) oxide; for 3h;Reflux; General procedure: To a mixture of acetic acid (5 mL) and alcohol (1 mmol), ZnO nanopowder (0.05 mmol) was added. The mixture was stirred vigorously under reflux conditions for 3 hr. The reaction was monitored by TLC (CCl4: EtOAc, 4:1). Then, the reaction mixture was washed with an aqueous solution of sodium bicarbonate (20%) and filtered. The filtrate was extracted with ether (3 × 50 mL), washed with H2O (3× 10 mL) and dried over anhydrous magnesium sulfate. Evaporation of solvent under reduced pressure gave the desired acetate in specified yield (Table I). All the acetates were known and characterized according to their IR, 13C and 1H NMR spectra.
  • 23
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  • [ 180133-75-9 ]
  • 24
  • [ 122-97-4 ]
  • [ 141-78-6 ]
  • [ 122-72-5 ]
YieldReaction ConditionsOperation in experiment
96% General procedure: The alcohol (0.5 mmol) and KOtBu (1.0 mmol) were taken in a two-neck round bottomed flask and then purged with nitrogen gas. Then 2 mL of dimethylsulphoxide (DMSO) was added to it and the reaction mixture was stirred at room temperature for 10 min. Then 1.0 mL of EtOAc was added to it and the stirring was contunued for an additional 10 minutes. After completion of the reaction, the reaction mixture was diluted with water and extracted with ethyl acetate (3 x 20 mL). The combined organic layer was washed with brine, dried over anhydrous Na2SO4, evaporated under reduced pressure. Then the crude product was purified by column chromatography using silica gel (60-120 mesh) and hexane/EtOAc as eluent.
With Novozyme-435; at 20℃; for 24h;Sealed tube; Enzymatic reaction; General procedure: The experiments were performed with 100 mg of substrate, 5 mg of Novozyme-435 and 5 mL of ethyl acetate (Tables 2 and 3). The suspension containing a mixture of the lipase and the corresponding substrate in ethyl acetate was stirred with a magnetic stirring bar in a test tube sealed with a cap at room temperature, being monitored by TLC. After reaction completion, the stirring was stopped and the solution filtered through a cotton plug. The solvents were evaporated under vacuum and the residue analyzed by 1H and 13C NMR spectra (provided in the supplemental information) to confirm the structure and determine the percentage of conversion of the primary alcohols into their corresponding acetylated forms
  • 25
  • N-Phenyl-acetimidic acid 3-phenyl-propyl ester; compound with trifluoro-methanesulfonic acid [ No CAS ]
  • [ 122-72-5 ]
  • 26
  • Trifluoro-methanesulfonatedimethyl-[1-(3-phenyl-propoxy)-ethylidene]-ammonium; [ No CAS ]
  • [ 122-72-5 ]
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  • [ 122-97-4 ]
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  • [ 122-72-5 ]
  • 28
  • [ 122-97-4 ]
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