Disodium Bathocuproinedisulfonate - ≥97% , CAS No.52698-84-7

CAS: 52698-84-7 Cat. No.: D303893 Molecular Weight: 564.54 EC Number: 258-111-7

GRADE & PURITY ≥97%

Synonyms

Sodium 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate | 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthrolinedisulfonic Acid Disodium Salt | Bathocuproinedisulfonic Acid Disodium Salt

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

Sodium 2, 9-dimethyl-4, 7-diphenyl-1, 10-phenanthroline-3, 8-disulfonate | 2, 9-Dimethyl-4, 7-diphenyl-1, 10-phenanthrolinedisulfonic Acid Disodium Salt | Bathocuproinedisulfonic Acid Disodium Salt

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198952
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198952
• Canonical Smiles: CC1=C(C(=C2C=CC3=C(C(=C(N=C3C2=N1)C)S(=O)(=O)[O-])C4=CC=CC=C4)C5=CC=CC=C5)S(=O)(=O)[O-].[Na+].[Na+]
• IUPAC Name: disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate
• InChIKey: RNGKZLRAVYPLJC-UHFFFAOYSA-L
• INCHI: 1S/C26H20N2O6S2.2Na/c1-15-25(35(29,30)31)21(17-9-5-3-6-10-17)19-13-14-20-22(18-11-7-4-8-12-18)26(36(32,33)34)16(2)28-24(20)23(19)27-15;;/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
• Isomeric SMILES: CC1=C(C(=C2C=CC3=C(C(=C(N=C3C2=N1)C)S(=O)(=O)[O-])C4=CC=CC=C4)C5=CC=CC=C5)S(=O)(=O)[O-].[Na+].[Na+]
• Alternate CAS: 121560-02-9
• Molecular Weight: 564.54
• Reaxy-Rn: 23673633
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23673633&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenanthrolines Phenylpyridines Arylsulfonic acids and derivatives Methylpyridines Benzene and substituted derivatives Sulfonyls Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 1,10-phenanthroline - 4-phenylpyridine - Arylsulfonic acid or derivatives - Methylpyridine - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azacycle - Organic alkali metal salt - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic salt - Organic sodium salt - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl 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

Chemical and Physical Properties

• Melt Point(°C): 300ºC
• Molecular Weight: 564.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 564.04 Da
• Monoisotopic Mass: 564.04 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 874.000
• 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: 3

XLogP3

References

1. xiaofeng Yu, Jiahui Wang, min Zhang, Xianfeng Ma, xiuquan Xu.  (2024)  Green and efficient extraction of polyphenols from the leaves of Quercus dentata Thunb and in vitro antioxidant activities of polyphenol extract.  Sustainable Chemistry and Pharmacy,      [PMID:] [10.1016/j.scp.2024.101662]

2. Hao Dong, Yuan Gao, Dongyue Jiang, Chenjie Feng, Xinyue Gu, Xiyunyi Cai, Yulin Liu, Guangyu Zhang, Jiacheng Wen, Weiwei Diao, Ying Zhou, Ruixin Li, Dayang Xu, Weijia Xie, Liang Wu.  (2025)  Synthesis and Biological Evaluation of a Caffeic Acid Phenethyl Ester Derivatives as Anti-Hepatocellular Carcinoma Agents via Inhibition of Mitochondrial Respiration and Disruption of Cellular Metabolism.  Cancers,  18  (1): (92).  [PMID:41514605] [10.3390/cancers18010092]