Suronacrine maleate - ≥95% , CAS No.113108-86-4

CAS: 113108-86-4 Cat. No.: S997348 Peso molecular: 420.5 PubChem CID: 9953907

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC(C2=C(C3=CC=CC=C3N=C2C1)NCC4=CC=CC=C4)O.C(=CC(=O)O)C(=O)O
• IUPAC Name: 9-(benzylamino)-1,2,3,4-tetrahydroacridin-1-ol;(Z)-but-2-enedioic acid
• InChIKey: JRQSVNSUJOFXHC-BTJKTKAUSA-N
• INCHI: 1S/C20H20N2O.C4H4O4/c23-18-12-6-11-17-19(18)20(15-9-4-5-10-16(15)22-17)21-13-14-7-2-1-3-8-14;5-3(6)1-2-4(7)8/h1-5,7-10,18,23H,6,11-13H2,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
• Isómeros SMILES: C1CC(C2=C(C3=CC=CC=C3N=C2C1)NCC4=CC=CC=C4)O.C(=C\C(=O)O)\C(=O)O
• PubChem CID: 9953907
• Peso molecular: 420.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Acridines
• Alternative Parents: 4-aminoquinolines Phenylmethylamines Benzylamines Secondary alkylarylamines Aralkylamines Aminopyridines and derivatives Unsaturated fatty acids Dicarboxylic acids and derivatives Heteroaromatic compounds Secondary alcohols Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Acridine - 4-aminoquinoline - Aminoquinoline - Benzylamine - Phenylmethylamine - Aminopyridine - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Pyridine - Unsaturated fatty acid - Benzenoid - Fatty acyl - Fatty acid - Heteroaromatic compound - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Azacycle - Secondary amine - Amine - Organooxygen compound - Organonitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 420.500 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 420.169 Da
• Monoisotopic Mass: 420.169 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 501.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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