2-Hydroxy-3-Methoxy Benzoic Acid - ≥98% , CAS No.877-22-5

CAS: 877-22-5 Cat. No.: H135698 Formula: C₈H₈O₄ Molecular Weight: 168.15 Beilstein Registry Number: 10376 EC Number: 212-888-9

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Overview

2-Hydroxy-3-methoxybenzoic acid was used as internal standard during the simultaneous quantification of acetylsalicylic acid and its metabolite salicylic acid in human plasma by high-performance liquid chromatography. It was used in large-scale synthesis

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488184487

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184487

Canonical Smiles

COC1=CC=CC(=C1O)C(=O)O

IUPAC Name

2-hydroxy-3-methoxybenzoic acid

InChIKey

AUZQQIPZESHNMG-UHFFFAOYSA-N

INCHI

1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)

Isomeric SMILES

COC1=CC=CC(=C1O)C(=O)O

WGK Germany

3

RTECS

BZ4840000

Molecular Weight

168.15

Beilstein

10376

Reaxy-Rn

2209642

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209642&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 M-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: M-methoxybenzoic acids and derivatives
• Alternative Parents: Salicylic acids Methoxyphenols Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Salicylic acid - Salicylic acid or derivatives - Hydroxybenzoic acid - Methoxyphenol - Benzoic acid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.
• External Descriptors: monohydroxybenzoic acid - methoxybenzoic 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)

Hylobius abietis (106 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
• x_melt_point_char: 149.0 to 153.0 °C
• Molecular Weight: 168.150 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 168.042 Da
• Monoisotopic Mass: 168.042 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 168.000
• 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