Methohexital Sodium , CAS No.309-36-4

CAS: 309-36-4 Cat. No.: M1282261 Molecular Weight: 262.3 PubChem CID: 23690443

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCC#CC(C)C1(C(=O)N=C(N(C1=O)C)[O-])CC=C.[Na+]
• IUPAC Name: sodium;5-hex-3-yn-2-yl-1-methyl-4,6-dioxo-5-prop-2-enylpyrimidin-2-olate
• InChIKey: KDXZREBVGAGZHS-UHFFFAOYSA-M
• INCHI: 1S/C14H18N2O3.Na/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18;/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19);/q;+1/p-1
• Isomeric SMILES: CCC#CC(C)C1(C(=O)N=C(N(C1=O)C)[O-])CC=C.[Na+]
• PubChem CID: 23690443
• UN Number: 3249
• Packing Group: II
• Molecular Weight: 262.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidones
          • Level6 Barbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidones
• Direct Parent: Barbituric acid derivatives
• Alternative Parents: Hydropyrimidines N-acylimines Isoureas Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Carboximidamides Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Barbiturate - Hydropyrimidine - 1,4,5,6-tetrahydropyrimidine - Isourea - N-acylimine - Carboxylic acid derivative - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic alkali metal salt - Azacycle - Organic zwitterion - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic salt - Organic sodium salt - Organic oxygen compound - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as barbituric acid derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
• External Descriptors: organic sodium 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

• Molecular Weight: 284.290 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 284.114 Da
• Monoisotopic Mass: 284.114 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 515.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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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