2-(p-Tolyl)propionic acid - ≥97% , CAS No.938-94-3

CAS: 938-94-3 Cat. No.: P195954 Molecular Weight: 164.2 Beilstein Registry Number: 2251320 EC Number: 627-324-0 PubChem CID: 150866

GRADE & PURITY ≥97%

Synonyms

alpha ,4-Dimethylphenylacetic acid | SCHEMBL349312 | J-506064 | 2-(4-Tolyl)propanoic acid | AMY4145 | BIDD:ER0485 | 2-p-Tolylpropionic Acid | AKOS004906184 | alpha,4-Dimethylphenylacetic acid, 97% | a,4-Dimethylphenylacetic acid | .ALPHA.-(P-TOLYL)PROPION

Storage

Room temperature

Shipped In

Normal

Overview

General description：

α,4-Dimethylphenylacetic acid is also referred to as 2-(4-methylphenyl)propanoic acid. It is an alkaline decomposition product of azalomycin-B, a macrolide antibiotic produced by Streptomyces hygroscopicus var. azalomyceticus. The reaction of pinonic acid with bromine in water affords 2-(4-methylphenyl)propanoic acid.

Specifications

Synonyms

alpha , 4-Dimethylphenylacetic acid | SCHEMBL349312 | J-506064 | 2-(4-Tolyl)propanoic acid | AMY4145 | BIDD:ER0485 | 2-p-Tolylpropionic Acid | AKOS004906184 | alpha, 4-Dimethylphenylacetic acid, 97% | a, 4-Dimethylphenylacetic acid | .ALPHA.-(P-TOLYL)PROPION

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488188223
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188223
• Canonical Smiles: CC1=CC=C(C=C1)C(C)C(=O)O
• IUPAC Name: 2-(4-methylphenyl)propanoic acid
• InChIKey: KDYOFXPLHVSIHS-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
• Isomeric SMILES: CC1=CC=C(C=C1)C(C)C(=O)O
• WGK Germany: 3
• PubChem CID: 150866
• Molecular Weight: 164.2
• Beilstein: 2251320

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 Toluenes 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 - Toluene - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen 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(Human)

ASIC3 Tchem Amiloride-sensitive cation channel 3 (217 Activities)

Discover Target: ASIC3

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

CXCR2 Tchem Interleukin-8 receptors, CXCR1/CXCR2 (285 Activities)

Discover Target: CXCR2

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

Associated Targets(non-human)

Asic1 Acid-sensing ion channel 1 (41 Activities)

Discover Target: Asic1

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Melt Point(°C): 37-42 °C (lit.)
• Molecular Weight: 164.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 157.000
• 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

References

1. Songlin Chen, Junchao Zhu, Chenlei Ma, Beibei Zhu, Huiyun Qiu, Shengqiang Tong.  (2024)  Mercapto-β-cyclodextrin covalent organic frameworks for enantioselective liquid-liquid extraction.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2024.133496]