rac 2-Hydroxy Ibuprofen - ≥98% , CAS No.51146-55-5

CAS: 51146-55-5 Cat. No.: R136638 Summenformel: C₁₃H₁₈O₃ Molekulargewicht: 222.28 Beilstein Registry Number: 3051852 EG-Nummer: 641-440-9 PubChem CID: 10443535

GRADE & PURITY ≥98%

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

Übersicht

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

Specifications

Synonyme

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-

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

504765473

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765473

Kanonisches Lächeln

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)

Isomere SMILES

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

PubChem CID

10443535

Molekulargewicht

222.28

Beilstein

3051852

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 51146-55-5, the molecular formula is C13H18O3, and the molecular weight is 222.28 g/mol. InChIKey UJHKVYPPCJBOSG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.