9-Cyclopropylphenanthrene-3-carboxylic acid , CAS No.1333111-40-2

CAS: 1333111-40-2 Cat. No.: C1239189 PubChem CID: 56653422

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Tipo de acción

MODULATOR

Nombres e identificadores

• Sonrisas canónicas: C1CC1C2=CC3=C(C=C(C=C3)C(=O)O)C4=CC=CC=C42
• IUPAC Name: 9-cyclopropylphenanthrene-3-carboxylic acid
• InChIKey: OUWRRDKZWBVAHB-UHFFFAOYSA-N
• INCHI: 1S/C18H14O2/c19-18(20)13-8-7-12-9-16(11-5-6-11)14-3-1-2-4-15(14)17(12)10-13/h1-4,7-11H,5-6H2,(H,19,20)
• Isómeros SMILES: C1CC1C2=CC3=C(C=C(C=C3)C(=O)O)C4=CC=CC=C42
• PubChem CID: 56653422

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Naphthalenecarboxylic acids Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrene - 2-naphthalenecarboxylic acid or derivatives - 2-naphthalenecarboxylic acid - Naphthalene - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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: 262.300 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 262.099 Da
• Monoisotopic Mass: 262.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 387.000
• 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