Creatinol sulfate - ≥98% , CAS No.50648-53-8

CAS: 50648-53-8 Cat. No.: C1270180 EC Number: 256-680-6 PubChem CID: 45381533

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(CCO)C(=N)N.CN(CCO)C(=N)N.OS(=O)(=O)O
• IUPAC Name: 1-(2-hydroxyethyl)-1-methylguanidine;sulfuric acid
• InChIKey: UXBBURPYFRPXAL-UHFFFAOYSA-N
• INCHI: 1S/2C4H11N3O.H2O4S/c2*1-7(2-3-8)4(5)6;1-5(2,3)4/h2*8H,2-3H2,1H3,(H3,5,6);(H2,1,2,3,4)
• Isomeric SMILES: CN(CCO)C(=N)N.CN(CCO)C(=N)N.OS(=O)(=O)O
• Alternate CAS: 50648-53-8
• PubChem CID: 45381533

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives
      • Subclass Organic sulfuric acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Organic sulfuric acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic sulfuric acids
• Alternative Parents: Tertiary amines Guanidines Carboximidamides Alkanolamines Primary alcohols Organic oxides Imines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Sulfuric acid - Guanidine - Tertiary amine - Alkanolamine - Carboximidamide - Alcohol - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxide - Imine - Organic oxygen compound - Amine - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic sulfuric acids. These are organic compounds containing the sulfuric acid functional group, with the generic structure HOS(=O)(=O)OH.
• 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

Chemical and Physical Properties

• Molecular Weight: 332.380 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 332.148 Da
• Monoisotopic Mass: 332.148 Da
• Topological Polar Surface Area: 230.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 165.000
• 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: 3

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