Bephenium Hydroxynaphthoate - 10mM in DMSO , CAS No.3818-50-6

CAS: 3818-50-6 Cat. No.: B580311 Molecular Weight: 443.53 EC Number: 223-306-8

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Product application:

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

Specifications

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

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2.C1=CC=C2C=C(C(=CC2=C1)C(=O)O)[O-]
• Molecular Weight: 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
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: insoluble in H2O; insoluble in EtOH; ≥20.85 mg/mL in DMSO
• Molecular Weight: 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

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