Methyl 4-aminobenzoate - ≥98% , CAS No.619-45-4

CAS: 619-45-4 Cat. No.: M111661 Molecular Weight: 151.16 Beilstein Registry Number: 775913 EC Number: 210-598-7

GRADE & PURITY ≥98%

Synonyms

4-amino benzoic acid methyl ester | A0510 | 4-aminobenzoic methyl ester | 4-Carbomethoxyaniline | GC4GA4E73E | METHYL-4-AMINOBENZOATE | methyl-4-amino-benzoate | Methyl4-aminobenzoate | AI3-02437 | 4-amino methyl benzoate | Benzoic acid, 4-amino-, methyl

Storage

Room temperature

Shipped In

Normal

Overview

The catalytic oxidation of methyl 4-aminobenzoate by hydrogen peroxide was studied

Specifications

Synonyms

4-amino benzoic acid methyl ester | A0510 | 4-aminobenzoic methyl ester | 4-Carbomethoxyaniline | GC4GA4E73E | METHYL-4-AMINOBENZOATE | methyl-4-amino-benzoate | Methyl4-aminobenzoate | AI3-02437 | 4-amino methyl benzoate | Benzoic acid, 4-amino-, methyl

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181535
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181535
• Canonical Smiles: COC(=O)C1=CC=C(C=C1)N
• IUPAC Name: methyl 4-aminobenzoate
• InChIKey: LZXXNPOYQCLXRS-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)N
• WGK Germany: 3
• RTECS: DG2900000
• Molecular Weight: 151.16
• Beilstein: 775913
• Reaxy-Rn: 775913
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775913&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol and ether. Slightly soluble in water
• Melt Point(°C): 112°C
• Molecular Weight: 151.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 151.063 Da
• Monoisotopic Mass: 151.063 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 139.000
• 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. Zhimin Gong, Gaobo Wang, Shuai Shao, Mengjie Wang, Kun Lu, Shixiang Gao.  (2021)  Co-degradation of coexisting pollutants methylparaben (mediators) and amlodipine in enzyme-mediator systems: Insight into the mediating mechanism.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:34523479] [10.1016/j.jhazmat.2021.127112]

2. Anyi Sun, Chen Yu, Zhuoran Xing, Yujie Hao, Hongjuan Li, Yan Ren.  (2025)  An ultra-performance liquid chromatography–high-resolution mass spectrometry method for comprehensive profiling and quantification of free fatty acids in edible oils.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2025.118353]