Chromium nicotinate , CAS No.64452-96-6

CAS: 64452-96-6 Cat. No.: C982134 Molecular Weight: 418.3 PubChem CID: 9909912

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].[Cr+3]
• IUPAC Name: chromium(3+);pyridine-3-carboxylate
• InChIKey: MSPQQAUTCRWLGR-UHFFFAOYSA-K
• INCHI: 1S/3C6H5NO2.Cr/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3
• Isomeric SMILES: C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].[Cr+3]
• Alternate CAS: 64452-96-6
• PubChem CID: 9909912
• Molecular Weight: 418.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Heteroaromatic compounds Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Organic chromium salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Pyridine carboxylic acid - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic transition metal salt - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organic zwitterion - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic chromium salt - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• External Descriptors: chromium coordination entity

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: 418.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 0
• Exact Mass: 418.013 Da
• Monoisotopic Mass: 418.013 Da
• Topological Polar Surface Area: 159.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 108.000
• 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: 4

XLogP3