Pyridoxine alpha-Ketoglutarate - ≥95% , CAS No.27280-85-9

CAS: 27280-85-9 Cat. No.: P1055304 Molecular Weight: 315.28 PubChem CID: 160145

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NC=C(C(=C1O)CO)CO.C(CC(=O)O)C(=O)C(=O)O
• IUPAC Name: 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;2-oxopentanedioic acid
• InChIKey: MLAUVUHGQARGDU-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO3.C5H6O5/c1-5-8(12)7(4-11)6(3-10)2-9-5;6-3(5(9)10)1-2-4(7)8/h2,10-12H,3-4H2,1H3;1-2H2,(H,7,8)(H,9,10)
• Isomeric SMILES: CC1=NC=C(C(=C1O)CO)CO.C(CC(=O)O)C(=O)C(=O)O
• PubChem CID: 160145
• Molecular Weight: 315.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridoxines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridoxines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridoxines
• Alternative Parents: Gamma-keto acids and derivatives Short-chain keto acids and derivatives Methylpyridines Hydroxypyridines Dicarboxylic acids and derivatives Alpha-keto acids and derivatives Heteroaromatic compounds Alpha-hydroxy ketones Carboxylic acids Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Not available
• Substituents: Pyridoxine - Gamma-keto acid - Methylpyridine - Hydroxypyridine - Short-chain keto acid - Keto acid - Dicarboxylic acid or derivatives - Alpha-keto acid - Heteroaromatic compound - Alpha-hydroxy ketone - Ketone - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridoxines. These are pyridoxal derivatives in which the carbaldehyde group at position 2 of the pyridoxal moiety is replaced by a hydroxymethyl group.
• 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: 315.280 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 315.095 Da
• Monoisotopic Mass: 315.095 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 313.000
• 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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