[ CAS No. 26114-12-5 ]

Name: 26114-12-5|2-(4-Propylphenyl)acetic acid|97%
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Quality Control of [ 26114-12-5 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 26114-12-5 ]

CAS No. :	26114-12-5	MDL No. :	MFCD00600398
Formula :	C₁₁H₁₄O₂	Boiling Point :	304°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	-
M.W :	178.23 g/mol	Pubchem ID :	3936218
Synonyms :

Calculated chemistry of of [ 26114-12-5 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.57
TPSA :	37.3 Å²

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) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.218 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0636 mg/ml ; 0.000357 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.076 mg/ml ; 0.000427 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Safety of [ 26114-12-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 26114-12-5 ]

* 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.

Upstream synthesis route of [ 26114-12-5 ]
Downstream synthetic route of [ 26114-12-5 ]

[ 26114-12-5 ] Synthesis Path-Upstream 1~14

1
[ 3166-98-1 ]
[ 26114-12-5 ]

Yield	Reaction Conditions	Operation in experiment
76%	for 4 h; Reflux	2-(4-propylphenyl)acetonitrile (41.0 mg, 0.257 mmol) was dissolved in 1 mL of 30percent aqueous sodium hydroxidesolution and stirred under reflux condition for 4 hours. Upon completion of the reaction, the reaction solution was acidifiedby adding 3 mL of 10percent aqueous hydrogen chloride solution and extracted with diethyl ether (3 mL33). The organic layerthus obtained was treated with anhydrous magnesium sulfate to remove water. The precipitate was filtered out and theresulting solution was concentrated by distillation under reduced pressure and purified by column chromatography toobtain 34.8 mg (0.195 mmol, 76percent) of the desired compound (balance unit of tag β).[0095] 1H NMR (300 MHz, CDCl3): d 7.24-7.13 (m, 4H), 3.16 (s, 2H), 2.58 (t, 2H, J = 7.3 Hz), 1.70-1.58 (m, 2H), 0.95(t, 3H, J = 7.4 Hz).

Reference： [1] Patent: EP2610243, 2013, A2, . Location in patent: Paragraph 0094; 0095

2
[ 42373-38-6 ]
[ 26114-12-5 ]

Reference： [1] Chemische Berichte, 1943, vol. 76, p. 308,313

3
[ 1093190-16-9 ]
[ 26114-12-5 ]

Reference： [1] Patent: EP2610243, 2013, A2,

4
[ 275386-60-2 ]
[ 26114-12-5 ]

Reference： [1] Patent: EP2610243, 2013, A2,

5
[ 1093190-17-0 ]
[ 26114-12-5 ]

Reference： [1] Patent: EP2610243, 2013, A2,

6
[ 82657-70-3 ]
[ 26114-12-5 ]

Reference： [1] Patent: EP2610243, 2013, A2,

7
[ 1360803-33-3 ]
[ 26114-12-5 ]

Reference： [1] Patent: EP2610243, 2013, A2,

8
[ 1224716-84-0 ]
[ 26114-12-5 ]

Reference： [1] Patent: EP2610243, 2013, A2,

9
[ 1360803-31-1 ]
[ 26114-12-5 ]

Reference： [1] Patent: EP2610243, 2013, A2,

10
[ 1360803-32-2 ]
[ 26114-12-5 ]

Reference： [1] Patent: EP2610243, 2013, A2,

11
[ 619-42-1 ]
[ 26114-12-5 ]

Reference： [1] Patent: EP2610243, 2013, A2,

12
[ 75867-41-3 ]
[ 26114-12-5 ]

Reference： [1] Patent: EP2610243, 2013, A2,

13
[ 845790-55-8 ]
[ 26114-12-5 ]

Reference： [1] Chemische Berichte, 1943, vol. 76, p. 308,313

14
[ 103-65-1 ]
[ 26114-12-5 ]

Reference： [1] Chemische Berichte, 1943, vol. 76, p. 308,313

[ 26114-12-5 ] Synthesis Path-Downstream 1~23

1
[ 42373-38-6 ]
[ 26114-12-5 ]

Reference： [1]Chemische Berichte,1943,vol. 76,p. 308,313

2
[ 845790-55-8 ]
[ 26114-12-5 ]

Reference： [1]Chemische Berichte,1943,vol. 76,p. 308,313

3
[ 67-56-1 ]
[ 26114-12-5 ]
(4-propyl-phenyl)-acetic acid methyl ester [ No CAS ]

Reference： [1]Journal of Materials Chemistry,2003,vol. 13,p. 742 - 748

4
[ 26114-12-5 ]
[ 102364-17-0 ]

Reference： [1]Journal of Materials Chemistry,2003,vol. 13,p. 742 - 748

5
[ 26114-12-5 ]
3-oxo-2-(4-propyl-phenyl)-propionic acid methyl ester [ No CAS ]

Reference： [1]Journal of Materials Chemistry,2003,vol. 13,p. 742 - 748

6
[ 26114-12-5 ]
2-(4-ethoxy-2,3-difluoro-phenyl)-5-(4-propyl-phenyl)-[1,3]dioxane [ No CAS ]

Reference： [1]Journal of Materials Chemistry,2003,vol. 13,p. 742 - 748

7
[ 26114-12-5 ]
2-(2,3-difluoro-4-propoxy-phenyl)-5-(4-propyl-phenyl)-[1,3]dioxane [ No CAS ]

Reference： [1]Journal of Materials Chemistry,2003,vol. 13,p. 742 - 748

8
[ 26114-12-5 ]
2-(4-butoxy-2,3-difluoro-phenyl)-5-(4-propyl-phenyl)-[1,3]dioxane [ No CAS ]

Reference： [1]Journal of Materials Chemistry,2003,vol. 13,p. 742 - 748

9
[ 26114-12-5 ]
2-(2,3-difluoro-4-pentyloxy-phenyl)-5-(4-propyl-phenyl)-[1,3]dioxane [ No CAS ]

Reference： [1]Journal of Materials Chemistry,2003,vol. 13,p. 742 - 748

10
[ 103-65-1 ]
[ 26114-12-5 ]

Reference： [1]Chemische Berichte,1943,vol. 76,p. 308,313

11
[ 3166-98-1 ]
[ 26114-12-5 ]

Yield	Reaction Conditions	Operation in experiment
76%	With water; sodium hydroxide; for 4.0h;Reflux;	2-(4-propylphenyl)acetonitrile (41.0 mg, 0.257 mmol) was dissolved in 1 mL of 30% aqueous sodium hydroxidesolution and stirred under reflux condition for 4 hours. Upon completion of the reaction, the reaction solution was acidifiedby adding 3 mL of 10% aqueous hydrogen chloride solution and extracted with diethyl ether (3 mL33). The organic layerthus obtained was treated with anhydrous magnesium sulfate to remove water. The precipitate was filtered out and theresulting solution was concentrated by distillation under reduced pressure and purified by column chromatography toobtain 34.8 mg (0.195 mmol, 76%) of the desired compound (balance unit of tag beta).[0095] 1H NMR (300 MHz, CDCl3): d 7.24-7.13 (m, 4H), 3.16 (s, 2H), 2.58 (t, 2H, J = 7.3 Hz), 1.70-1.58 (m, 2H), 0.95(t, 3H, J = 7.4 Hz).

Reference： [1]Patent: EP2610243,2013,A2 .Location in patent: Paragraph 0094; 0095

12
[ 1093190-16-9 ]
[ 26114-12-5 ]