3-Phenylpropionic acid - CP, ≥98% , CAS No.501-52-0

CAS: 501-52-0 Cat. No.: P109277 Peso molecular: 150.17 Beilstein Registry Number: 907515 Número EC: 207-924-5

GRADE & PURITY CP, ≥98%

Synonyms

3-phenylproionic acid | 3-phenylpropanoic acid;3-Phenylpropionic Acid | InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11 | SCHEMBL3419 | SY001654 | 3-Phenylpropionsaeure | 3-Phenylpropionic acid;3-Phenylpropanoic acid;3-Phenyl-n-propionic a

Storage

Room temperature

Shipped In

Normal

Descripción general

Product Description 3-Phenylpropionic acid has been identified as a volatile constituent of grapes and Nam-pla fermented fish sauce.  Hydrocinnamic acid forms complexes with uranium(VI) and has been investigated in aqueous solution by attenuated total reflection fourier transform infrared spectroscopy. Hydrocinnamic acids are the major rhizospheric compounds with known growth regulatory activity.  Product Application
Hydrocinnamic acid was used in the synthesis of three medium-chain acyl-Coenzyme A′s i.e. 3-phenylpropionyl-CoA from mixed anhydrides of fatty acids.

Specifications

Sinónimos

3-phenylproionic acid | 3-phenylpropanoic acid;3-Phenylpropionic Acid | InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H, 6-7H2, (H, 10, 11 | SCHEMBL3419 | SY001654 | 3-Phenylpropionsaeure | 3-Phenylpropionic acid;3-Phenylpropanoic acid;3-Phenyl-n-propionic a

Especificaciones y pureza

CP, ≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

CP

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504750350
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750350
• Sonrisas canónicas: C1=CC=C(C=C1)CCC(=O)O
• IUPAC Name: 3-phenylpropanoic acid
• InChIKey: XMIIGOLPHOKFCH-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
• Isómeros SMILES: C1=CC=C(C=C1)CCC(=O)O
• WGK Alemania: 3
• RTECS: DA8600000
• Peso molecular: 150.17
• Beilstein: 907515
• Reaxy-Rn: 907515
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=907515&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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: 3-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
• Descripción: 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: monocarboxylic acid - benzenes

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

Objetivos asociados (humanos)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

APP Tclin Amyloid-beta A4 protein (8510 Activities)

Discover Target: APP

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

KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 Activities)

Discover Target: KEAP1

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

CTBP2 Tchem C-terminal-binding protein 2 (36 Activities)

Discover Target: CTBP2

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

Objetivos asociados (no humanos)

B16 (5829 Activities)

Explore this target

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

clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)

Discover Target: clpP

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in ethanol (50 mg/ml), water (partly ), chloroform, alcohol, and benzene.
• Punto de inflamación (°F): 230°F
• Punto de inflamación (°C): 113°C
• Punto de ebullición (°C): 280°C
• Punto de fusión (°C): 45-48°C
• Peso molecular: 150.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• 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: 126.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Zhipeng Huang, Yang Yang, Junju Mu, Genheng Li, Jianyu Han, Puning Ren, Jian Zhang, Nengchao Luo, Ke-Li Han, Feng Wang.  (2023)  Controlling the reactions of free radicals with metal-radical interaction.  CHINESE JOURNAL OF CATALYSIS,      [PMID:] [10.1016/S1872-2067(22)64181-0]

2. Yang Li, Ying Peng, Ping Ma, Mengyue Wang, Chongsheng Peng, Pengfei Tu, Xiaobo Li.  (2019)  In vitro and in vivo metabolism of Cistanche tubulosa extract in normal and chronic unpredictable stress-induced depressive rats.  JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,      [PMID:31352203] [10.1016/j.jchromb.2019.121728]

3. Zhao Kai-jing, Chen Yang, Hong Shi-jin, Yang Yi-ting, Xu Jiong, Yang Han-yu, Zhu Liang, Liu Ming, Xie Qiu-shi, Tang Xian-ge, Yang Ting-ting, Zhou Ya-qian, Liu Li, Liu Xiao-dong.  (2019)  Characteristics of β-oxidative and reductive metabolism on the acyl side chain of cinnamic acid and its analogues in rats.  ACTA PHARMACOLOGICA SINICA,  40  (8): (1106-1118).  [PMID:30792487] [10.1038/s41401-019-0218-8]

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5. Yunchao Zheng, Lidao Song, Minqi Liu, Wei Wei, Huiming Xiong.  (2024)  Copolymerization of Isothiocyanates and Nonactivated Aziridines Mediated by Zwitterionic Intermediates through Condensation and Chain Growth.  MACROMOLECULES,      [PMID:] [10.1021/acs.macromol.4c00965]

6. Song Qianqian, Ou Xu, Lin Fei, Zhang Xue, Ye Siyuan, Li Yan.  (2024)  High-performance pure blue-emitting CsPbBr3 nanoplatelets via amino acid-mediated strategy.  RESEARCH ON CHEMICAL INTERMEDIATES,  50  (7): (3473-3485).  [PMID:] [10.1007/s11164-024-05289-3]

7. Ruoxi Yang, Yongxiang Di, Xiaoning Song, Huimin Zhao, Yide Cheng, Cunzhen Lu, Ying Yang, Minjie Sun, Zhanwei Zhou.  (2024)  Michael Addition-Based Neoadjuvant for Enhanced Cancer Immunotherapy.  ACS Nano,      [PMID:39052870] [10.1021/acsnano.4c08014]

8. Wenxue Jiang, Miao Wu, Zhou Gong, Linhua Han, Xiaoqi Cheng, Xiaoqin Tang, Xiaolong Yu, Xu Dong, Yibin Cheng, Lixin Ma, Qiong Xing.  (2025)  Structure-guided engineering of a Rieske-type aromatic dioxygenase for enhanced consumption of 3-phenylpropionic acid in Escherichia coli.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:40120277] [10.1016/j.jhazmat.2025.137954]

9. Wuyan Xu, Kun Liu, Jiaqing Chen, Junliang Liu, Siming Li, Hua Wang, Binghong Luo, Qingqi Meng.  (2025)  Cellulose-engineered janus periosteum with compartmentalized angiogenic and osteo-immunomodulatory abilities for bone regeneration.  CARBOHYDRATE POLYMERS,      [PMID:41116569] [10.1016/j.carbpol.2025.124444]

10. Yang Li, Guisheng Zhou, Shihua Xing, Pengfei Tu, Xiaobo Li.  (2015)  Identification of Echinacoside Metabolites Produced by Human Intestinal Bacteria Using Ultraperformance Liquid Chromatography–Quadrupole Time-of-Flight Mass Spectrometry.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:26186273] [10.1021/acs.jafc.5b02881]

11. Yang Li, Ying Peng, Mengyue Wang, Guisheng Zhou, Yulong Zhang, Xiaobo Li.  (2016)  Rapid screening and identification of the differences between metabolites of Cistanche deserticola and C. tubulosa water extract in rats by UPLC-Q-TOF-MS combined pattern recognition analysis.  JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,      [PMID:27639339] [10.1016/j.jpba.2016.09.018]

12. Yang Li, Ying Peng, Mengyue Wang, Pengfei Tu, Xiaobo Li.  (2017)  Human Gastrointestinal Metabolism of the Cistanches Herba Water Extract in Vitro: Elucidation of the Metabolic Profile Based on Comprehensive Metabolite Identification in Gastric Juice, Intestinal Juice, Human Intestinal Bacteria, and Intestinal Microsomes.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:28771352] [10.1021/acs.jafc.7b02829]

13. Qianqian Liang, Xin Jiang, Dajun Wang, Shumin Zhang, Qifei Hua, Wenzheng Shi.  (2025)  Screening of natural myofibril-bound serine protease inhibitors based on molecular docking and their effects on the quality of surimi gels.  FOOD CHEMISTRY,      [PMID:40580600] [10.1016/j.foodchem.2025.145314]