2-Hydroxyphenylacetic Acid - ≥97% , CAS No.614-75-5

CAS: 614-75-5 Cat. No.: H501351 Molecular Weight: 152.15 Beilstein Registry Number: 908000 EC Number: 210-393-2

GRADE & PURITY ≥97%

Synonyms

7C10F5F6-7BF6-48EE-85EE-22D3FA4D62B1 | 2-HPAA | H0340 | EN300-50865 | FS-2587 | A26509 | AKOS004909470 | HY-W015590 | InChI=1/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11 | 2-Hydroxybenzeneacetate | 2-(Hydroxyphenyl)acetic acid | Q27103728 | 2-H

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Specifications

Synonyms

7C10F5F6-7BF6-48EE-85EE-22D3FA4D62B1 | 2-HPAA | H0340 | EN300-50865 | FS-2587 | A26509 | AKOS004909470 | HY-W015590 | InChI=1/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4, 9H, 5H2, (H, 10, 11 | 2-Hydroxybenzeneacetate | 2-(Hydroxyphenyl)acetic acid | Q27103728 | 2-H

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)CC(=O)O)O
• IUPAC Name: 2-(2-hydroxyphenyl)acetic acid
• InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
• Isomeric SMILES: C1=CC=C(C(=C1)CC(=O)O)O
• WGK Germany: 3
• Molecular Weight: 152.15
• Beilstein: 908000
• Reaxy-Rn: 908000
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=908000&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylacetic acids

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

AKR1B1 Tclin Aldose reductase (1404 Activities)

Discover Target: AKR1B1

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

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

HEK293 (82097 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol and Water
• Sensitivity: air & light sensitive
• Melt Point(°C): 143-148°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. Lin Luo, Hong-Tao Lei, Jin-Yi Yang, Gong-Liang Liu, Yuan-Ming Sun, Wei-Dong Bai, Hong Wang, Yu-Dong Shen, Sui Chen, Zhen-Lin Xu.  (2016)  Development of an indirect ELISA for the determination of ethyl carbamate in Chinese rice wine.  ANALYTICA CHIMICA ACTA,      [PMID:27916121] [10.1016/j.aca.2016.11.008]

2. Qingyu Wang, Zhongyao Du, Hao Zhang, Liang Zhao, Jing Sun, Xiaonan Zheng, Fazheng Ren.  (2015)  Modulation of gut microbiota by polyphenols from adlay (Coix lacryma-jobi L. var. ma-yuen Stapf.) in rats fed a high-cholesterol diet.  INTERNATIONAL JOURNAL OF FOOD SCIENCES AND NUTRITION,      [PMID:26406384] [10.3109/09637486.2015.1088941]