Metadoxine - ≥98% , CAS No.74536-44-0

CAS: 74536-44-0 Cat. No.: M351204 Fórmula: C₁₃H₁₈N₂O₆ Peso molecular: 298.3

GRADE & PURITY ≥98%

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 2-8°C,Argon charged

Shipped In

Wet ice

Visão geral

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

Sinónimos

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) |

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488187523

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187523

Sorrisos canónicos

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

SMILES isoméricas

CC1=NC=C(C(=C1O)CO)CO.C1CC(=O)N[C@@H]1C(=O)O

Peso molecular

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
    • Classe Pyridines and derivatives
      • Subclass Pyridoxines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Soluble in DMSO and Methanol
• Ponto de fusão (°C): 102-104°C (lit.)
• Peso molecular: 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

XLogP3

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 74536-44-0, the molecular formula is C13H18N2O6, and the molecular weight is 298.3 g/mol. InChIKey RYKKQQUKJJGFMN-HVDRVSQOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.