Ibuprofen Related Compound J

SIAL/PHR1978 - Pharmaceutical Secondary Standard; Certified Reference Material

Synonym: (2RS)-2-(4-Isobutyrylphenyl)propionic acid; (2-(4-Isobutyrylphenyl)propanoic acid); α-Methyl-4-(2-methyl-1-oxopropyl)benzeneacetic acid; (2RS)-2-[4-(2-Methylpropanoyl)phenyl]propanoic acid; 1-Oxoibuprofen

CAS Number: 65813-55-0
Empirical Formula (Hill Notation): C₁₃H₁₆O₃
Molecular Weight: 220.26
MDL Number: MFCD08275584
Linear Formula: C₁₃H₁₆O₃
Product Type: Chemical

Catalog Number	PKG Qty.	Price


45-PHR1978-50MG	50 mg	$579.00 1/EA	Add To Favorites

Properties
Descriptions
Safety Info.
Basic Data

agency	traceable to USP 1335596
application(s)	pharmaceutical (small molecule)
CofA	current certificate can be downloaded
format	neat
grade	certified reference material
	pharmaceutical secondary standard
InChI	1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16)
InChI key	RCINGEKPKJQCMO-UHFFFAOYSA-N
packaging	pkg of 50 mg
Quality Level	300
SMILES string	OC(C(C)C1=CC=C(C(C(C)C)=O)C=C1)=O
storage temp.	2-30°C
technique(s)	gas chromatography (GC): suitable
	HPLC: suitable

Analysis Note:	These secondary standards offer multi-traceability to the USP, EP and BP primary standards, where they are available.
Application:	Prediction of Potential Toxicity and Side Effect Protein Targets: Research exploring the use of Ibuprofen Related Compound J as part of a ligand-protein inverse docking approach aimed at predicting potential toxicity and side effect protein targets. This innovative method enhances drug safety profiles by identifying off-target interactions early in the drug development process, serving as a critical tool for pharmaceutical research and ensuring the development of safer therapeutic agents (Chen and Ung, 2001 ).
Footnote:	To see an example of a Certificate of Analysis for this material enter LRAC0769 in the Documents slot below. This is an example certificate only and may not be the lot that you receive.
General description:	Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
Other Notes:	This Certified Reference Material (CRM) is produced and certified in accordance with ISO 17034 and ISO/IEC 17025. All information regarding the use of this CRM can be found on the certificate of analysis.
Recommended products:	Find a digital Reference Material for this product available on our online platform ChemisTwin® for NMR. You can use this digital equivalent on ChemisTwin® for your sample identity confirmation and compound quantification (with digital external standard). An NMR spectrum of this substance can be viewed and an online comparison against your sample can be performed with a few mouseclicks. Learn more here and start your free trial .

Symbol	GHS07
Signal word	Warning
Hazard statements	H302
Precautionary statements	P301 + P312 + P330
RIDADR	NONH for all modes of transport
WGK Germany	WGK 3
Flash Point(F)	Not applicable
Flash Point(C)	Not applicable

Storage Temp.	2-30°C
UNSPSC	41116107

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