3-Hydroxyphenylacetic acid - 10mM in DMSO , CAS No.621-37-4

CAS: 621-37-4 Cat. No.: H425145 Molecular Weight: 152.15 EC Number: 210-684-4

GRADE & PURITY 10mM in DMSO

Synonyms

SCHEMBL337470 | PD098600 | Acetic acid, (m-hydroxyphenyl)- | AE-562/43460507 | CHEBI:17445 | 3HP | 3-hydroxy phenyl acetic acid | C05593 | bmse000339 | DTXSID90211148 | H0356 | 3-Hydroxyphenylacetic acid, >=99% | HY-W001083 | Z816000338 | (3-hydroxy)pheny

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

3-Hydroxyphenylacetic Acid (cas# 621-37-4) is a compound useful in organic synthesis

Specifications

Synonyms

SCHEMBL337470 | PD098600 | Acetic acid, (m-hydroxyphenyl)- | AE-562/43460507 | CHEBI:17445 | 3HP | 3-hydroxy phenyl acetic acid | C05593 | bmse000339 | DTXSID90211148 | H0356 | 3-Hydroxyphenylacetic acid, >=99% | HY-W001083 | Z816000338 | (3-hydroxy)pheny

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)O)CC(=O)O
• IUPAC Name: 2-(3-hydroxyphenyl)acetic acid
• InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
• Isomeric SMILES: C1=CC(=CC(=C1)O)CC(=O)O
• WGK Germany: 3
• Molecular Weight: 152.15
• Reaxy-Rn: 2086506
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2086506&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted 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 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• External Descriptors: monocarboxylic acid - phenols

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)

CAMK2A Tchem CaM kinase II alpha (1938 Activities)

Discover Target: CAMK2A

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

Associated Targets(non-human)

Gamma-hydroxybutyrate receptor (68 Activities)

Explore this target

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

HT-22 (3261 Activities)

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

Gabrp GABA-A receptor; anion channel (5731 Activities)

Discover Target: Gabrp

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 129-133°C
• Molecular Weight: 152.150 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 144.000
• 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

References

1. Bing Wang, RuiQing Zhang, HuiYong Chen, Zhuo Li, EnZhou Liu, HaiXia Ma, Bo Zhou, Hong Hao, LinYu Jiao.  (2023)  Construction of supramolecular S-scheme heterojunctions assisted by hydrogen bond subtle-tuning actuates highly efficient photocatalytic oxidation.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.145290]

2. Xinyi Zhang, Jiakun Zhou, Zemin Li, Yimin Qin, Ruitao Yu, Huaiwei Zhang, Yuhong Zheng, Jiangwei Zhu, Demeng Zhang, Li Fu.  (2023)  The Qualitative Electrochemical Determination of Multiple Components in Seaweed Fertilizer.  International Journal of Electrochemical Science,      [PMID:] [10.20964/2019.07.16]

3. Hui-Ying Wang, Cheng Qu, Meng-Ning Li, Chao-Ran Li, Run-Zhou Liu, Zifan Guo, Ping Li, Wen Gao, Hua Yang.  (2022)  Time-Series-Dependent Global Data Filtering Strategy for Mining and Profiling of Xenobiotic Metabolites in a Dynamic Complex Matrix: Application to Biotransformation of Flavonoids in the Extract of Ginkgo biloba by Gut Microbiota.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:36331925] [10.1021/acs.jafc.2c03080]