4-Amino-5-(ethylsulfonyl)-2-methoxybenzoic Acid - ≥98% , CAS No.71675-87-1

CAS: 71675-87-1 Cat. No.: A151775 Molecular Weight: 259.28 EC Number: 275-833-8

GRADE & PURITY ≥98%

Synonyms

4-Amino-5-(ethylsulphonyl)-o-anisic acid | GS-3369 | s11440 | 2-methoxy-4-amino-5-ethylsulphonyl benzoic acid | 4-azanyl-5-ethylsulfonyl-2-methoxy-benzoic acid | Amisulpride impurity (2-Methoxy-4-amino-5-ethylsulfonylbenzoic Acid) | 2-Methoxy-4-amino-5-et

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Amino-5-(ethylsulphonyl)-o-anisic acid | GS-3369 | s11440 | 2-methoxy-4-amino-5-ethylsulphonyl benzoic acid | 4-azanyl-5-ethylsulfonyl-2-methoxy-benzoic acid | Amisulpride impurity (2-Methoxy-4-amino-5-ethylsulfonylbenzoic Acid) | 2-Methoxy-4-amino-5-et

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762319
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762319
• Canonical Smiles: CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)O)OC)N
• IUPAC Name: 4-amino-5-ethylsulfonyl-2-methoxybenzoic acid
• InChIKey: OJVNCXHGGYYOPH-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
• Isomeric SMILES: CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)O)OC)N
• Molecular Weight: 259.28
• Reaxy-Rn: 2870064
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2870064&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 O-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: O-methoxybenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids Methoxyanilines Aminophenyl ethers Benzoic acids Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Sulfones Amino acids Carboxylic acids Hydrocarbon derivatives Organic oxides Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Aminobenzoic acid - Aminobenzoic acid or derivatives - Aminophenyl ether - Benzoic acid - Benzenesulfonyl group - Methoxyaniline - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Sulfonyl - Sulfone - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Amine - Primary amine - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
• 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

Chemical and Physical Properties

• Solubility: soluble in MeOH
• Sensitivity: Air sensitive
• Melt Point(°C): 150 °C
• Molecular Weight: 259.279 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 259.051 Da
• Monoisotopic Mass: 259.051 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 375.000
• 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