Pirenoxine sodium , CAS No.51410-30-1

CAS: 51410-30-1 Cat. No.: P1056179 Peso molecular: 330.230 Número EC: EINECS257-181-6

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)N=C3C(=CC(=O)C4=C3C(=O)C=C(N4)C(=O)[O-])O2.[Na+]
• IUPAC Name: sodium;1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate
• InChIKey: HDQXPMXHXZNPKE-UHFFFAOYSA-M
• INCHI: 1S/C16H8N2O5.Na/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12;/h1-6H,(H,18,19)(H,21,22);/q;+1/p-1
• Peso molecular: 330.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazines
      • Subclass Phenoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazines
• Subclass: Phenoxazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxazines
• Alternative Parents: Quinoline carboxylic acids Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acid salts Oxacyclic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic sodium salts Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxazine - Quinoline-2-carboxylic acid - Dihydroquinolone - Dihydroquinoline - Quinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic alkali metal salt - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic sodium salt - Organic salt - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine 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: 330.230 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 330.025 Da
• Monoisotopic Mass: 330.025 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 777.000
• 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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