P-Ethylhydratropic acid

CAT: 0804-HY-W087194-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-W087194-01Size:5 mg

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Description

P-Ethylhydratropic acid (compound 5b) is the impurity of Ibuprofen. Ibuprofen is a potent, orally active, selective COX-1 inhibitor[1].

CAS Number

3585-52-2

UNSPSC

12352005

Hazard Statement

H302, H319, H335

Target

COX

Type

Reference compound

Related Pathways

Immunology/Inflammation

Field of Research

Inflammation/Immunology

Assay Protocol

https://www.medchemexpress.com/p-ethylhydratropic-acid.html

Purity

99.60

Smiles

O=C(O)C(C)C1=CC=C(CC)C=C1

Molecular Formula

C11H14O2

Molecular Weight

178.23

Precautions

H302, H319, H335

References & Citations

[1]Ding Y, et al. Nickel-Catalyzed Oxidative Carbonylation of Alkylarenes to Arylacetic Acids. Org Lett. 2022 Nov 4;24 (43) :7972-7977.

Shipping Conditions

Room Temperature

Storage Conditions

Store at room temperature 3 years

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

2-(4-Ethylphenyl)propionic acid

CAS Number	3585-52-2
PubChem CID	527816
IUPAC Name	2-(4-ethylphenyl)propanoic acid
Molecular Formula	C11H14O2
Molecular Weight	178.23
XLogP	2.7
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	169

SMILES

CCC1=CC=C(C=C1)C(C)C(=O)O

InChI

InChI=1S/C11H14O2/c1-3-9-4-6-10(7-5-9)8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)

InChIKey

VGMCZELQCNPMQV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3585-52-2

CID: 527816

Formula: C11H14O2

MW: 178.23

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	178.23
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	178.099379685
Monoisotopic Mass	178.099379685
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	169
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
TRC-E918820-250MG	p-Ethylhydratropic Acid
UWC75391-01	P-Ethylhydratropic acid-d3
300742	P-Coumaric acid (p-Hydroxycinnamic acid)
BAA08977	P, P'-Diphenylethylenediphosphinic acid
TRC-D491585-100MG	P,P'-Diphenylethylenediphosphinic Acid
S11140	P-Sulfanilic acid
H09850-01	P-Hydroxybenzoic acid
F02440-01	P-Fluorobenzoic Acid
N09100-01	P-Nitrohippuric acid
M07480-01	P-Methoxycinnamic acid

P-Ethylhydratropic acid

Chemical Information

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