9-(4-Chlorophenylthiophosphoryloxymethylidene)-10-methylacridan,disodium salt(APS-5) - ≥99% , CAS No.193884-53-6

CAS: 193884-53-6 Cat. No.: A305294 Molecular Weight: 489.817

GRADE & PURITY ≥99%

Synonyms

APS-5 | 9-(4-Chlorophenylthiophosphoryloxymethylidene)-10-methylacridan,disodium salt

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

APS-5 | 9-(4-Chlorophenylthiophosphoryloxymethylidene)-10-methylacridan, disodium salt

Specifications & Purity

≥99%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504764917
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764917
• Canonical Smiles: CN1C2=CC=CC=C2C(=C(OP(=O)([O-])[O-])SC3=CC=C(C=C3)Cl)C4=CC=CC=C41.[Na+].[Na+]
• IUPAC Name: disodium;[(4-chlorophenyl)sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate
• InChIKey: NDPRDNBCONYNMF-UHFFFAOYSA-L
• INCHI: 1S/C21H17ClNO4PS.2Na/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)21(27-28(24,25)26)29-15-12-10-14(22)11-13-15;;/h2-13H,1H3,(H2,24,25,26);;/q;2*+1/p-2
• Isomeric SMILES: CN1C2=CC=CC=C2C(=C(OP(=O)([O-])[O-])SC3=CC=C(C=C3)Cl)C4=CC=CC=C41.[Na+].[Na+]
• Molecular Weight: 489.817
• Reaxy-Rn: 24782993
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24782993&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Acridines
• Alternative Parents: Alkyldiarylamines Aryl thioethers Chlorobenzenes Phosphate esters Aryl chlorides Ketene acetals Sulfenyl compounds Organic metal halides Azacyclic compounds Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acridine - Alkyldiarylamine - Aryl thioether - Tertiary aliphatic/aromatic amine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Organic phosphoric acid derivative - Phosphoric acid ester - Benzenoid - Ketene acetal or derivatives - Tertiary amine - Sulfenyl compound - Organic metal halide - Azacycle - Organic alkali metal salt - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organosulfur compound - Organohalogen compound - Organic nitrogen compound - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine 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

Chemical and Physical Properties

• Molecular Weight: 489.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 488.994 Da
• Monoisotopic Mass: 488.994 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 626.000
• 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

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