4-Pyridoxic acid - ≥95% , CAS No.82-82-6

CAS: 82-82-6 Cat. No.: P464801 Molecular Weight: 183.16 EC Number: 201-440-8 PubChem CID: 6723

GRADE & PURITY ≥95%

Synonyms

4-Pyridoxinsaeure | AS-77155 | 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate | 4-Pyridoxinic acid | 3-hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure | 5-22-05-00379 (Beilstein Handbook Reference) | 3-hydroxy-5-hydroxymethyl-2-methyl-isonic

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Description

4-Pyridoxic acid is a catabolite of vitamin B6. It has been used as a standard in the clinical spectrometric analysis of metabolites.

Specifications

Synonyms

4-Pyridoxinsaeure | AS-77155 | 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate | 4-Pyridoxinic acid | 3-hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure | 5-22-05-00379 (Beilstein Handbook Reference) | 3-hydroxy-5-hydroxymethyl-2-methyl-isonic

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488180140
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180140
• Canonical Smiles: CC1=NC=C(C(=C1O)C(=O)O)CO
• IUPAC Name: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid
• InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
• Isomeric SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
• WGK Germany: 2
• RTECS: NS1800000
• PubChem CID: 6723
• Molecular Weight: 183.16

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: Methylpyridines Hydroxypyridines Vinylogous acids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Hydroxypyridine - Methylpyridine - Vinylogous acid - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Aromatic alcohol - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - 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: monohydroxypyridine - methylpyridines - vitamin B6 - hydroxymethylpyridine

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

• Solubility: DMSO：10 mM
• Melt Point(°C): 258-261 °C (dec.) (lit.)
• Molecular Weight: 183.160 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 183.053 Da
• Monoisotopic Mass: 183.053 Da
• Topological Polar Surface Area: 90.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 197.000
• 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: 1