Methyl 5-Hydroxyanthranilate - ≥98%(GC)(T) , CAS No.1882-72-0

CAS: 1882-72-0 Cat. No.: M158665 Peso molecular: 167.16 Número EC: 811-120-5

GRADE & PURITY ≥98%(GC)(T)

Synonyms

MFCD05863263 | SCHEMBL268601 | 5-Hydroxyanthranilic Acid Methyl Ester | Methyl 5-Hydroxyanthranilate | BENZOICACID, 2-AMINO-5-HYDROXY-, METHYL ESTER | methyl 2-amino-5-hydroxybenzoate | 2-amino-5-hydroxybenzoic acid methyl ester | DTXSID80356138

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD05863263 | SCHEMBL268601 | 5-Hydroxyanthranilic Acid Methyl Ester | Methyl 5-Hydroxyanthranilate | BENZOICACID, 2-AMINO-5-HYDROXY-, METHYL ESTER | methyl 2-amino-5-hydroxybenzoate | 2-amino-5-hydroxybenzoic acid methyl ester | DTXSID80356138

Especificaciones y pureza

≥98%(GC)(T)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)(T)

Nombres e identificadores

• Pubchem Sid: 488191554
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191554
• Sonrisas canónicas: COC(=O)C1=C(C=CC(=C1)O)N
• IUPAC Name: methyl 2-amino-5-hydroxybenzoate
• InChIKey: DWBKSTKVIIRFHL-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO3/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4,10H,9H2,1H3
• Isómeros SMILES: COC(=O)C1=C(C=CC(=C1)O)N
• Peso molecular: 167.16
• Reaxy-Rn: 3030742
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3030742&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 m-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: m-Hydroxybenzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives p-Aminophenols Benzoyl derivatives Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Vinylogous amides 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: M-hydroxybenzoic acid ester - Aminobenzoic acid or derivatives - P-aminophenol - Aminophenol - Benzoyl - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous amide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy 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

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in Methanol
• Punto de fusión (°C): 158-162℃
• Peso molecular: 167.160 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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

Referencias

1. Junli Xiao, Jianbo Jin, Shanyi Chen, Jianfeng Zhang, Peijian Cao, Li-Juan Mao, Ran Li.  (2024)  Methyl benzoate-related compounds as potential repellents and fumigants for the control of cigarette beetle, Lasioderma serricorne (F.).  JOURNAL OF STORED PRODUCTS RESEARCH,      [PMID:] [10.1016/j.jspr.2024.102276]