5-(1-Adamantyl)-2,4-dihydroxybenzoic acid - ≥97% , CAS No.51049-71-9

CAS: 51049-71-9 Cat. No.: A1320119 Peso molecular: 288.34

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1C2CC3CC1CC(C2)(C3)C4=C(C=C(C(=C4)C(=O)O)O)O
• IUPAC Name: 5-(1-adamantyl)-2,4-dihydroxybenzoic acid
• InChIKey: CPPPOEUQYCKODN-UHFFFAOYSA-N
• INCHI: 1S/C17H20O4/c18-14-5-15(19)13(4-12(14)16(20)21)17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11,18-19H,1-3,6-8H2,(H,20,21)
• Peso molecular: 288.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Cyclohexylphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Cyclohexylphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexylphenols
• Alternative Parents: Salicylic acids Benzoic acids Resorcinols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Cyclohexylphenol - Dihydroxybenzoic acid - Salicylic acid - Salicylic acid or derivatives - Hydroxybenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Resorcinol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cyclohexylphenols. These are compounds containing a cyclohexane lined to a phenol 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: 288.340 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 288.136 Da
• Monoisotopic Mass: 288.136 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 405.000
• 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