pelubiprofen - Moligand™ , CAS No.69956-77-0

CAS: 69956-77-0 Cat. No.: P612684 PubChem CID: 5282203

GRADE & PURITY Moligand™

Synonyms

(+-)-p-(((E)-2-Oxocyclohexylidene)methyl)hydratropic acid | CAS-69956-77-0 | DB12150 | Q27251763 | Benzeneacetic acid, alpha-methyl-4-((2-oxocyclohexylidene)methyl)- | PELUBIPROFEN [WHO-DD] | DW330SR | DW-330SR | Z2583154614 | CS 670 | EN300-21702735 | GT

Storage

Room temperature

Specifications

Synonyms

(+-)-p-(((E)-2-Oxocyclohexylidene)methyl)hydratropic acid | CAS-69956-77-0 | DB12150 | Q27251763 | Benzeneacetic acid, alpha-methyl-4-((2-oxocyclohexylidene)methyl)- | PELUBIPROFEN [WHO-DD] | DW330SR | DW-330SR | Z2583154614 | CS 670 | EN300-21702735 | GT

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

Canonical Smiles

CC(C1=CC=C(C=C1)C=C2CCCCC2=O)C(=O)O

IUPAC Name

2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid

InChIKey

AUZUGWXLBGZUPP-GXDHUFHOSA-N

INCHI

1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+

Isomeric SMILES

CC(C1=CC=C(C=C1)/C=C/2\CCCCC2=O)C(=O)O

Alternate CAS

69956-77-0

PubChem CID

5282203

MeSH Entry Terms

2-(4-((2-oxocyclohexylidene)methyl)phenyl)propionic acid;2-OCMPP;CS 670;CS-670;pelubiprofen

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 Benzene and substituted derivatives Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenylpropanoic-acid - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Monocyclic benzene moiety - Benzenoid - Ketone - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - 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

Associated Targets(non-human)

Cavia porcellus (23802 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 258.310 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 258.126 Da
• Monoisotopic Mass: 258.126 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 375.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 69956-77-0. InChIKey AUZUGWXLBGZUPP-GXDHUFHOSA-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.