methyl 2-amino-4-hydroxy-benzoate - ≥97% , CAS No.401568-70-5

CAS: 401568-70-5 Cat. No.: M679794 Número EC: 851-784-3 PubChem CID: 20327956

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=C(C=C(C=C1)O)N
• IUPAC Name: methyl 2-amino-4-hydroxybenzoate
• InChIKey: JQBBOJKNCVSVOF-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO3/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4,10H,9H2,1H3
• Isómeros SMILES: COC(=O)C1=C(C=C(C=C1)O)N
• CAS alternativo: 401568-70-5
• PubChem CID: 20327956

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: Aminobenzoic acids and derivatives m-Aminophenols Benzoyl derivatives Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Vinylogous amides Methyl esters Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - Aminobenzoic acid or derivatives - M-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 - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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

• 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