2-Phenylpropionic acid - ≥98% , CAS No.492-37-5

CAS: 492-37-5 Cat. No.: P128106 Molecular Weight: 150.18 Beilstein Registry Number: 1863558 EC Number: 207-752-0

GRADE & PURITY ≥98%

Synonyms

NSC245033 | NSC-245033 | NSC245032 | NSC-245032 | dl-.alpha.-Phenylpropionic acid | alpha-Methylphenylacetic acid | NSC42872 | NSC-42872 | SY020842 | 2-Phenylpropionic acid | A9828 | a-Methylbenzeneacetic acid | .alpha.-Phenylpropionic acid | 2-phenyl pro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC245033 | NSC-245033 | NSC245032 | NSC-245032 | dl-.alpha.-Phenylpropionic acid | alpha-Methylphenylacetic acid | NSC42872 | NSC-42872 | SY020842 | 2-Phenylpropionic acid | A9828 | a-Methylbenzeneacetic acid | .alpha.-Phenylpropionic acid | 2-phenyl pro

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181107
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181107
• Canonical Smiles: CC(C1=CC=CC=C1)C(=O)O
• IUPAC Name: 2-phenylpropanoic acid
• InChIKey: YPGCWEMNNLXISK-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
• Isomeric SMILES: CC(C1=CC=CC=C1)C(=O)O
• WGK Germany: 3
• Molecular Weight: 150.18
• Beilstein: 1863558
• Reaxy-Rn: 1863558
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1863558&ln=

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: Benzene and substituted derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenylpropanoic-acid - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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: 2-arylpropionic acid

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)

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water
• Refractive Index: 1.52
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 267 °C
• Melt Point(°C): -5 °C
• Molecular Weight: 150.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• 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. Huanhuan Wang, Fangling Wu, Xinhua Dai, Xiang Fang, Chuan-Fan Ding.  (2022)  Rapid discrimination of enantiomers by ion mobility mass spectrometry and chemical theoretical calculation: Chiral mandelic acid and its derivatives.  ANALYTICA CHIMICA ACTA,      [PMID:36628725] [10.1016/j.aca.2022.340725]

2. Xucan Yuan, Xianhui Li, Ping Guo, Zhili Xiong, Longshan Zhao.  (2018)  Simultaneous enantiomeric analysis of chiral non-steroidal anti-inflammatory drugs in water, river sediment, and sludge using chiral liquid chromatography-tandem mass spectrometry.  Analytical Methods,  10  (36): (4404-4413).  [PMID:] [10.1039/C8AY01417E]

3. Peng Liang, Yun Hui, Ji Jing, Zhang Wenjie, Xu Ting, Li Si, Wang Zhenfei, Xie Li, Li Xiangkai.  (2024)  Biotransformation activities of fungal strain apiotrichum sp. IB-1 to ibuprofen and naproxen.  ARCHIVES OF MICROBIOLOGY,  206  (5): (1-13).  [PMID:38658486] [10.1007/s00203-024-03963-z]

4. 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]

5. Xiujun Ren, Qiurong Luo, Di Zhou, Kailian Zhang, Die Gao, Qifeng Fu, Jun Liu, Zhining Xia, Lujun Wang.  (2020)  Thermoresponsive chiral stationary phase functionalized with the copolymer of β-cyclodextrin and N-isopropylacrylamide for high performance liquid chromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:31992472] [10.1016/j.chroma.2020.460904]

6. Guo Ping, Yuan Xucan, Zhang Jingjing, Wang Binjie, Sun Xiaoyang, Chen Xiaohui, Zhao Longshan.  (2017)  Dummy-surface molecularly imprinted polymers as a sorbent of micro-solid-phase extraction combined with dispersive liquid–liquid microextraction for determination of five 2-phenylpropionic acid NSAIDs in aquatic environmental samples.  ANALYTICAL AND BIOANALYTICAL CHEMISTRY,  410  (2): (373-389).  [PMID:29124305] [10.1007/s00216-017-0727-6]