Sodium (4-oxo-3,4-dihydroquinazolin-2-yl)methanesulfonate - ≥95% , CAS No.1181458-13-8

CAS: 1181458-13-8 Cat. No.: S937101 Peso molecular: 262.21 Número EC: 967-152-6 PubChem CID: 135972217

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: C1=CC=C2C(=C1)C(=O)NC(=N2)CS(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;(4-oxo-3H-quinazolin-2-yl)methanesulfonate
• InChIKey: HXKDWHDMVPALBY-UHFFFAOYSA-M
• INCHI: 1S/C9H8N2O4S.Na/c12-9-6-3-1-2-4-7(6)10-8(11-9)5-16(13,14)15;/h1-4H,5H2,(H,10,11,12)(H,13,14,15);/q;+1/p-1
• PubChem CID: 135972217
• Peso molecular: 262.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidones Benzenoids Vinylogous amides Sulfonyls Organosulfonic acids Heteroaromatic compounds Alkanesulfonic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidone - Pyrimidine - Benzenoid - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Vinylogous amide - Alkanesulfonic acid - Azacycle - Organic alkali metal salt - Organic sodium salt - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organic salt - Organic zwitterion - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine 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: 262.220 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 262.002 Da
• Monoisotopic Mass: 262.002 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 429.000
• 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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