Bephenium Hydroxynaphthoate - ≥98% , CAS No.3818-50-6

CAS: 3818-50-6 Cat. No.: B134643 Fórmula: C₂₈H₂₉NO₄ Peso molecular: 443.53 Número CE: 223-306-8

GRAU & PUREZA ≥98%

Synonyms

bephenium embonate | Naftamon | Bephenium 3-hydroxy-2-naphthoate | Alcopar | BEPHENIUM HYDROXYNAPHTHOATE [WHO-IP] | Naphthammon | UNII-47RU9546DX | Bephenii hydroxynaphthoas | BEPHENIUM HYDROXYNAPHTHOATE [WHO-DD] | Bephenium hydroxynaphthoate, analytical

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Product application:

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

Especificações

Sinónimos

bephenium embonate | Naftamon | Bephenium 3-hydroxy-2-naphthoate | Alcopar | BEPHENIUM HYDROXYNAPHTHOATE [WHO-IP] | Naphthammon | UNII-47RU9546DX | Bephenii hydroxynaphthoas | BEPHENIUM HYDROXYNAPHTHOATE [WHO-DD] | Bephenium hydroxynaphthoate, analytical

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504771349

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771349

Sorrisos canónicos

C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2.C1=CC=C2C=C(C(=CC2=C1)C(=O)O)[O-]

IUPAC Name

benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate

InChIKey

PMPQCPQAHTXCDK-UHFFFAOYSA-M

INCHI

1S/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-12H,13-15H2,1-2H3;1-6,12H,(H,13,14)/q+1;/p-1

SMILES isoméricas

C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2.C1=CC=C2C=C(C(=CC2=C1)C(=O)O)[O-]

Peso molecular

443.53

Reaxy-Rn

55380955

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55380955&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Phenoxides Aralkylamines Alkyl aryl ethers Vinylogous acids Tetraalkylammonium salts Carboxylic acids Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: 2-naphthalenecarboxylic acid - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Phenoxide - Monocyclic benzene moiety - Tetraalkylammonium salt - Vinylogous acid - Quaternary ammonium salt - Carboxylic acid derivative - Carboxylic acid - Ether - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: insoluble in H2O; insoluble in EtOH; ≥20.85 mg/mL in DMSO
• Peso molecular: 443.500 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 443.21 Da
• Monoisotopic Mass: 443.21 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 466.000
• 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: 2

XLogP3