3-Methoxyphenylacetic Acid - 10mM in DMSO , CAS No.1798-09-0

CAS: 1798-09-0 Cat. No.: M422190 Molecular Weight: 166.17 Beilstein Registry Number: 2614004 EC Number: 217-282-8

GRADE & PURITY 10mM in DMSO

Synonyms

3-Methoxyphenylacetic acid|1798-09-0|2-(3-methoxyphenyl)acetic acid|(3-Methoxyphenyl)acetic acid|3-Methoxybenzeneacetic acid|Benzeneacetic acid, 3-methoxy-|m-Methoxyphenylacetic acid|ACETIC ACID, (m-METHOXYPHENYL)-|MFCD00004334|(3-Methoxy-phenyl)-acetic a

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

A fluorimetric method for the estimation of 4-hydroxy-3-methoxyphenylacetic acid (homovanillic acid) has been developed and applied to normal brain tissue. The presence of homovanillic acid in the caudate nucleus of normal animals of several species has been demonstrated.

Specifications

Synonyms

3-Methoxyphenylacetic acid | 1798-09-0 | 2-(3-methoxyphenyl)acetic acid | (3-Methoxyphenyl)acetic acid | 3-Methoxybenzeneacetic acid | Benzeneacetic acid, 3-methoxy- | m-Methoxyphenylacetic acid | ACETIC ACID, (m-METHOXYPHENYL)- | MFCD00004334 | (3-Methoxy-phenyl)-acetic a

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: COC1=CC=CC(=C1)CC(=O)O
• IUPAC Name: 2-(3-methoxyphenyl)acetic acid
• InChIKey: LEGPZHPSIPPYIO-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• Isomeric SMILES: COC1=CC=CC(=C1)CC(=O)O
• WGK Germany: 3
• RTECS: AI8940000
• Molecular Weight: 166.17
• Beilstein: 2614004
• Reaxy-Rn: 2614004
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2614004&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Ether - 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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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(non-human)

Mus musculus (284745 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

• Boil Point(°C): 306°C
• Melt Point(°C): 65-69°C
• Molecular Weight: 166.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• 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. Bohang Zhou, Hui Li, Zhiming Cui, Ding Li, Huiling Geng, Jinming Gao, Le Zhou.  (2020)  Simple analogues of natural product chelerythrine: Discovery of a novel anticholinesterase 2-phenylisoquinolin-2-ium scaffold with excellent potency against acetylcholinesterase.  EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,      [PMID:32454229] [10.1016/j.ejmech.2020.112415]