3-Formyl-2-hydroxybenzoic acid - Moligand™,≥98% , CAS No.610-04-8

CAS: 610-04-8 Cat. No.: F694251 Peso molecular: 166.13 Número EC: 684-827-8

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

3-Formylsalicylic acid is a noncompetitive estrone sulfatase inhibitor with an IC50 value of 0.15 mM, a Ki value of 0.12 mM. 3-Formylsalicylic acid shows a low acute toxicity

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

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

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C(=C1)C(=O)O)O)C=O
• IUPAC Name: 3-formyl-2-hydroxybenzoic acid
• InChIKey: YOEUNKPREOJHBW-UHFFFAOYSA-N
• INCHI: 1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)
• Isómeros SMILES: C1=CC(=C(C(=C1)C(=O)O)O)C=O
• CAS alternativo: 610-04-8
• Número NSC: 55753
• Términos de entrada MeSH: 3-formylsalicylic acid;5-formylsalicylic acid
• Peso molecular: 166.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylic acids
• Alternative Parents: Hydroxybenzaldehydes Benzoic acids Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylic acid - Benzoic acid - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - Aryl-aldehyde - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Vinylogous acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Aldehyde - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
• External Descriptors: phenols - aldehyde - monohydroxybenzoic 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

Propiedades químicas y físicas

• Peso molecular: 166.130 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 166.027 Da
• Monoisotopic Mass: 166.027 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 189.000
• 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