ALuminon(ATA) - AR , CAS No.569-58-4

CAS: 569-58-4 Cat. No.: A104152 Molecular Weight: 473.43 Beilstein Registry Number: 3900820 EC Number: 209-319-1

GRADE & PURITY AR

Synonyms

Aurintricarboxylic acid ammonium salt, powder | MFCD00040925 | Aluminon | Aluminon, JIS special grade | Aurintricarboxylic acid ammonium salt, ACS reagent | Ammonium aurintricarboxylate | AKOS015902947 | 5,5'-((3-carboxy-4-oxocyclohexa-2,5-dienylidene)met

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

Aurintricarboxylic acid ammonium salt, powder | MFCD00040925 | Aluminon | Aluminon, JIS special grade | Aurintricarboxylic acid ammonium salt, ACS reagent | Ammonium aurintricarboxylate | AKOS015902947 | 5, 5'-((3-carboxy-4-oxocyclohexa-2, 5-dienylidene)met

Specifications & Purity

AR

Biochemical and Physiological Mechanisms

Aurintricarboxylic acid readily polymerizes in aqueous solution, forming a stable free radical that inhibits protein-nucleic acid interactions. It is a potent inhibitor of ribonuclease and topoisomerase II by preventing the binding of the nucleic acid to

Storage

Protected from light, Room temperature

Shipped In

Normal

Grade

AR

Names and Identifiers

• Pubchem Sid: 488198511
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198511
• Canonical Smiles: C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O.N.N.N
• IUPAC Name: azane;5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid
• InChIKey: AIPNSHNRCQOTRI-UHFFFAOYSA-N
• INCHI: 1S/C22H14O9.3H3N/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);3*1H3
• Isomeric SMILES: C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O.N.N.N
• WGK Germany: 2
• RTECS: GU4800000
• Molecular Weight: 473.43
• Beilstein: 3900820
• Reaxy-Rn: 3900820
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3900820&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Salicylic acids Monocyclic monoterpenoids Aromatic monoterpenoids Tricarboxylic acids and derivatives Benzoic acids P-quinomethanes Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acids Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Hydroxybenzoic acid - Monocyclic monoterpenoid - Monoterpenoid - Aromatic monoterpenoid - Salicylic acid or derivatives - Salicylic acid - Tricarboxylic acid or derivatives - Benzoic acid - Benzoic acid or derivatives - P-quinomethane - Quinomethane - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Ketone - Cyclic ketone - Carboxylic acid derivative - Carboxylic acid - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: ammonium salt

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

• Solubility: Soluble in water(800g/L).
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 220-225°C
• Molecular Weight: 473.400 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 5
• Exact Mass: 473.143 Da
• Monoisotopic Mass: 473.143 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 841.000
• 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: 4

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