Metadoxine - 10mM in DMSO , CAS No.74536-44-0

CAS: 74536-44-0 Cat. No.: M425802 Molecular Weight: 298.3

GRADE & PURITY 10mM in DMSO

Synonyms

CCG-267444 | PYRIDOXINE PYROGLUTAMATE | InChI=1/C11H13NO4/c1-12(7-10(13)14)11(15)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14 | DTXSID80996053 | EJQ7M98H5J | UNII-EJQ7M98H5J | 5-Oxo-L-proline compound with 5-hydroxy-6-methylpyridine-3,4-dimethanol (1:1) |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Metadoxine is used in the treatment of liver functional disorders in performing stomatologic interventions as well as in the treatment of acute and chronic alcoholism.

Specifications

Synonyms

CCG-267444 | PYRIDOXINE PYROGLUTAMATE | InChI=1/C11H13NO4/c1-12(7-10(13)14)11(15)16-8-9-5-3-2-4-6-9/h2-6H, 7-8H2, 1H3, (H, 13, 14 | DTXSID80996053 | EJQ7M98H5J | UNII-EJQ7M98H5J | 5-Oxo-L-proline compound with 5-hydroxy-6-methylpyridine-3, 4-dimethanol (1:1) |

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC1=NC=C(C(=C1O)CO)CO.C1CC(=O)NC1C(=O)O
• IUPAC Name: 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid
• InChIKey: RYKKQQUKJJGFMN-HVDRVSQOSA-N
• INCHI: 1S/C8H11NO3.C5H7NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-4-2-1-3(6-4)5(8)9/h2,10-12H,3-4H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1
• Isomeric SMILES: CC1=NC=C(C(=C1O)CO)CO.C1CC(=O)N[C@@H]1C(=O)O
• Molecular Weight: 298.3
• Reaxy-Rn: 18360075
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18360075&ln=

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: Alpha amino acids and derivatives Pyrroline carboxylic acids Pyrrolidine carboxylic acids Oxoprolines Methylpyridines Hydroxypyridines Heteroaromatic compounds Cyclic carboximidic acids Lactims Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Not available
• Substituents: Pyridoxine - Alpha-amino acid or derivatives - Pyrroline carboxylic acid or derivatives - Pyrroline carboxylic acid - Pyrrolidine carboxylic acid - Oxoproline - Methylpyridine - Hydroxypyridine - Heteroaromatic compound - Cyclic carboximidic acid - Pyrroline - Lactim - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - 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

• Melt Point(°C): 102-104°C (lit.)
• Molecular Weight: 298.290 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 298.116 Da
• Monoisotopic Mass: 298.116 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 297.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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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