rac 2-Hydroxy Ibuprofen - analytical standard , CAS No.51146-55-5

CAS: 51146-55-5 Cat. No.: R136639 Molecular Weight: 222.28 Beilstein Registry Number: 3051852 EC Number: 641-440-9 PubChem CID: 10443535

GRADE & PURITY Analytical standard

Synonyms

2-[4-(3-Hydroxy-2-methylpropyl)phenyl]propionic acid | Ibuprofen-2-hydroxy 100 microg/mL in Acetonitrile | 2,4'-(2-Hydroxy-2-methylpropyl)phenylpropionic acid | US11660306, Example Yamogenin | Benzeneacetic acid, 4-(2-hydroxy-2-methylpropyl)-alpha-methyl-

Storage

Room temperature

Shipped In

Normal

Overview

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

Specifications

Synonyms

2-[4-(3-Hydroxy-2-methylpropyl)phenyl]propionic acid | Ibuprofen-2-hydroxy 100 microg/mL in Acetonitrile | 2, 4'-(2-Hydroxy-2-methylpropyl)phenylpropionic acid | US11660306, Example Yamogenin | Benzeneacetic acid, 4-(2-hydroxy-2-methylpropyl)-alpha-methyl-

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Action Type

INHIBITOR

Names and Identifiers

• Pubchem Sid: 528757571
• Canonical Smiles: CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)O
• IUPAC Name: 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoic acid
• InChIKey: UJHKVYPPCJBOSG-UHFFFAOYSA-N
• INCHI: 1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)
• Isomeric SMILES: CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)O
• PubChem CID: 10443535
• Molecular Weight: 222.28
• Beilstein: 3051852

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Monocyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Tertiary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenylpropanoic-acid - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Phenylpropane - Monocyclic benzene moiety - Benzenoid - Tertiary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 222.280 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 222.126 Da
• Monoisotopic Mass: 222.126 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 240.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1