39105-51-6|3-(4-Acetylphenyl)propanoic acid| Ambeed

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Quality Control of [ 39105-51-6 ] Purity: 98% SDS Specification

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Product Details of [ 39105-51-6 ]

CAS No. :	39105-51-6
Formula :	C₁₁H₁₂O₃
M.W :	192.21
SMILES Code :	O=C(O)CCC1=CC=C(C(C)=O)C=C1
MDL No. :	MFCD19348226
Boiling Point :	No data available
InChI Key :	LALDELVQASOQTB-UHFFFAOYSA-N
Pubchem ID :	312883

Safety of [ 39105-51-6 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H312-H332
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501

Computational Chemistry of [ 39105-51-6 ] Show Less

Physicochemical Properties

Num. heavy atoms	14
Num. arom. heavy atoms	6
Fraction Csp3	0.27
Num. rotatable bonds	4
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	52.99
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	54.37 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.56
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.2
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.91
Log P_o/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.	1.61
Log P_o/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	2.28
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.71

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.84
Solubility	2.77 mg/ml ; 0.0144 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.94
Solubility	2.22 mg/ml ; 0.0115 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very 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	-2.92
Solubility	0.232 mg/ml ; 0.00121 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.	-6.62 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.	0.56

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)	1.13

Application In Synthesis of [ 39105-51-6 ]

* 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 [ 39105-51-6 ]

[ 39105-51-6 ] Synthesis Path-Downstream 1~28

1
[ 908094-01-9 ]
[ 39105-51-6 ]
[ 91671-15-7 ]

References: [1]Justus Liebigs Annalen der Chemie,1942,vol. 553,p. 260,267.

2
[ 39105-51-6 ]
[ 103987-99-1 ]

References: [1]Journal of the Chemical Society,1956,p. 4647,3652.
[2]Bulletin de la Societe Chimique de France,1971,p. 2227 - 2234.

3
[ 39105-51-6 ]
3-[4-(1-hydroxy-ethyl)-phenyl]-propionic acid [ No CAS ]

References: [1]Monatshefte fur Chemie,1954,vol. 85,p. 80,84.

4
[ 39105-51-6 ]
3-[4-(1-hydroxyimino-ethyl)-phenyl]-propionic acid [ No CAS ]

References: [1]Justus Liebigs Annalen der Chemie,1942,vol. 553,p. 260,267.

5
[ 6337-70-8 ]
[ 39105-51-6 ]

References: [1]Justus Liebigs Annalen der Chemie,1942,vol. 553,p. 260,267.

6
[ 2021-28-5 ]
[ 75-36-5 ]
[ 39105-51-6 ]
[ 6337-70-8 ]

References: [1]Justus Liebigs Annalen der Chemie,1942,vol. 553,p. 260,267.

7
[ 39105-51-6 ]
[ 52299-10-2 ]

References: [1]Journal of Medicinal Chemistry,1979,vol. 22,p. 1464 - 1469.

8
[ 91671-15-7 ]
[ 39105-51-6 ]

References: [1]Bulletin de la Societe Chimique de France,1971,p. 2227 - 2234.

9
[ 75-15-0 ]
[ 7446-70-0 ]
[ 2021-28-5 ]
[ 75-36-5 ]
[ 39105-51-6 ]
[ 6337-70-8 ]

References: [1]Justus Liebigs Annalen der Chemie,1942,vol. 553,p. 260,267.

10
[ 3984-22-3 ]
[ 99-90-1 ]
[ 39105-51-6 ]

References: [1]Tetrahedron,2004,vol. 60,p. 11533 - 11540.

11
[ 2021-28-5 ]
[ 39105-51-6 ]

References: [1]Justus Liebigs Annalen der Chemie,1942,vol. 553,p. 260,267.

12
[ 39105-51-6 ]
3-{4-[1-(2,4-dinitro-phenylhydrazono)-ethyl]-phenyl}-propionic acid methyl ester [ No CAS ]

References: [1]Justus Liebigs Annalen der Chemie,1942,vol. 553,p. 260,267.

13
[ 103-25-3 ]
[ 39105-51-6 ]

References: [1]Bulletin de la Societe Chimique de France,1971,p. 2227 - 2234.

14
[ 39105-51-6 ]
6-vinylindene [ No CAS ]

References: [1]Bulletin de la Societe Chimique de France,1971,p. 2227 - 2234.

15
[ 39105-51-6 ]
6-(α-Hydroxyethyl)-indanol-(1) [ No CAS ]

References: [1]Bulletin de la Societe Chimique de France,1971,p. 2227 - 2234.

16
[ 39105-51-6 ]
[ 71823-60-4 ]

References: [1]Journal of Medicinal Chemistry,1979,vol. 22,p. 1464 - 1469.

17
[ 39105-51-6 ]
[ 71823-52-4 ]

References: [1]Journal of Medicinal Chemistry,1979,vol. 22,p. 1464 - 1469.

18
[ 39105-51-6 ]
[ 71823-58-0 ]

References: [1]Journal of Medicinal Chemistry,1979,vol. 22,p. 1464 - 1469.

19
[ 39105-51-6 ]
[ 71861-14-8 ]

References: [1]Journal of Medicinal Chemistry,1979,vol. 22,p. 1464 - 1469.

20
[ 10537-63-0 ]
[ 201230-82-2 ]
[ 39105-51-6 ]
[ 41387-29-5 ]

Yield	Reaction Conditions	Operation in experiment
	With water; toluene-4-sulfonic acid; triphenylphosphine; lithium chloride; In butanone; at 114.84℃; under 40504.1 Torr; for 12.0h;Autoclave;Catalytic behavior; Kinetics;	Carbonylation2 reactions were carried out in a 50 mL Parr autoclave reactor made of Hastelloy C-276 material following a procedure similar to that described previously [8]. For a typical reaction, the solid catalyst and the liquid phase reactants/solvent were charged in the reactor and sealed. The contents were heated to the desired temperature, then CO gas was introduced to the reactor to the desired pressure and the reaction started by switching on the stirring. The consumed CO was made up from a reservoir through a constant pressure regulator. The progress of the reaction was followed by observing the pressure drop in a CO reservoir as a function of time and the reaction was stopped at completion of CO absorption. Afterwards, the reactor was brought to ambient temperature, its content-gas was released and flushed thrice with N2 and liquid phase samples were analyzed for reactant/products composition using HP GC 6890 fitted with a HP-FFAP capillary column (25 m × 0.33 mm × 0.2 μm). GC-MS analyses of the samples were performed using Agilent 5973 N Mass Selective Detector attachment.

References: [1]Catalysis Today,2012,vol. 198,p. 154 - 173.

21
C₂₀H₂₂N₂O₃ [ No CAS ]
[ 39105-51-6 ]

References: [1]Angewandte Chemie - International Edition,2015,vol. 54,p. 13686 - 13690.
Angew. Chem.,2015,vol. 127,p. 13694,1.

22
C₁₇H₁₆N₂O₃ [ No CAS ]
[ 39105-51-6 ]

References: [1]Angewandte Chemie - International Edition,2015,vol. 54,p. 13686 - 13690.
Angew. Chem.,2015,vol. 127,p. 13694,1.

23
[ 13329-40-3 ]
[ 802294-64-0 ]
[ 39105-51-6 ]

References: [1]Chemistry - A European Journal,2017,vol. 23,p. 17697 - 17700.

24
[ 524-38-9 ]
[ 39105-51-6 ]
C₁₉H₁₅NO₅ [ No CAS ]

References: [1]ACS Catalysis,2018,vol. 8,p. 9537 - 9542.

25
[ 39105-51-6 ]
[ 85342-65-0 ]
4,5,6,7-tetrachloro-1,3-dioxoisoindolin-2-yl 3-(4-acetylphenyl)propanoate [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 14560 - 14565.
Angew. Chem.,2018,vol. 130,p. 14768 - 14773,6.

26
[ 39105-51-6 ]
ethyl (S)-4-(4-acetylphenyl)-2-(((S)-mesitylsulfinyl)amino)butanoate [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 14560 - 14565.
Angew. Chem.,2018,vol. 130,p. 14768 - 14773,6.

27
[ 40422-73-9 ]
[ 124-38-9 ]
[ 39105-51-6 ]
[ 41387-29-5 ]

References: [1]Chemistry - A European Journal,2019,vol. 25,p. 9001 - 9005.

28
[ 99-90-1 ]
[ 292638-85-8 ]
[ 39105-51-6 ]
[ 18910-24-2 ]

Yield	Reaction Conditions	Operation in experiment
	With water; C31H28Br2N4Pd; potassium hydroxide; at 120℃; for 6.0h;	General procedure: The Mizoroki-Heck cross-coupling reactions of 4-bromoanisole (1a)methyl acrylate (4a), acrylic acid (4b), and acrylamide (4a) were investigated (Table 8, entries 1-6) using Pd-BNH3 catalyst (Equation 3).As mentioned above (Scheme 4), under the experimental reaction conditions(KOH, H2O, 120 C), the methyl acrylate (4a) and acrylamide(4c) are hydrolyzed into potassium acrylate (4b’) prior to their engagement in the cross-coupling reactions to produce the carboxylic acids 5aa and 6aa after the acidic workup. As expected, the Mizoroki-Heck cross-coupling reactions of 4-bromoanisole with methyl acrylate(4a) (Table 8, entry 1), acrylic acid (4b) (Table 8, entry 3), and acrylamide(4c) (Table 8, entry 5) in i-PrOH/H2O gave excellent overall yields (92-96%) and very good selectivity towards the cinnamic acidderivative 5aa (75-79%). When the same reactions were carried out in DMF/H2O as a solvent system, the overall yields remained very high(85-88%) (Table 8, entries 2, 4, and 6) with the production of the cinnamic acid derivative 5aa as the sole product. The attempts to produce the hydrocinnamic acid derivative 6aa as a major product have not yetbeen successful. Further studies and research will be adopted to solvethis challenging task.

References: [1]Polyhedron,2021,vol. 207.

Historical Records

Technical Information

• Arndt-Eistert Homologation • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Clemmensen Reduction • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • Grignard Reaction • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hunsdiecker-Borodin Reaction • Hydride Reductions • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Preparation of Carboxylic Acids • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Carboxylic Acids • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

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H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 39105-51-6

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CAS No.: 39105-51-6

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