4-((3-Fluorobenzyl)oxy)benzoic acid - Moligand™,≥97% , CAS No.405-85-6

CAS: 405-85-6 Cat. No.: O701156 Peso molecular: 246.24 Número EC: 630-050-4 PubChem CID: 2783081

GRADE & PURITY Moligand™, ≥97%

Synonyms

NW-1689

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

NW-1689 is a process-related impurity of safinamide mesilate (SAFM). SAFM can be used for the study of Parkinson's disease (PD). It is a highly selective and reversible inhibitor of monoamine oxidase-B (MAO-B) and also blocks sodium channels and N-type calcium channels. These effects of SAFM help reduce the breakdown of dopamine and inhibit the release of glutamate. NW-1689 has a similar chemical structure to SAFM and has some similar pharmacological effects as SAFM, and can be used in Parkinson's disease research.

Specifications

Sinónimos

NW-1689

Especificaciones y pureza

Moligand™, ≥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.

Grado

Moligand™

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)F)COC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-[(3-fluorophenyl)methoxy]benzoic acid
• InChIKey: GSTZODCOPHCYCV-UHFFFAOYSA-N
• INCHI: 1S/C14H11FO3/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17/h1-8H,9H2,(H,16,17)
• Isómeros SMILES: C1=CC(=CC(=C1)F)COC2=CC=C(C=C2)C(=O)O
• PubChem CID: 2783081
• Peso molecular: 246.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Fluorobenzenes Alkyl aryl ethers Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Halobenzene - Fluorobenzene - Alkyl aryl ether - Aryl fluoride - Aryl halide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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: 246.230 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 246.069 Da
• Monoisotopic Mass: 246.069 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 274.000
• 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