Pyrithioxin Dihydrochloride - 10mM in DMSO , CAS No.10049-83-9

CAS: 10049-83-9 Cat. No.: P420269 Molecular Weight: 441.39 PubChem CID: 82325

GRADE & PURITY 10mM in DMSO

Synonyms

Pyrithioxin dihydrochloride|10049-83-9|Pyrithioxin (dihydrochloride)|Pyritinol dihydrochloride|Pyrithioxine hydrochloride|Pyrithioxin hydrochloride|DTXSID1046550|DTXCID9026550|Pyritinol dihydrochloride;Pyridoxine disulfide dihydrochloride;Vitamin B6 disul

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

Pyrithioxin dihydrochloride | 10049-83-9 | Pyrithioxin (dihydrochloride) | Pyritinol dihydrochloride | Pyrithioxine hydrochloride | Pyrithioxin hydrochloride | DTXSID1046550 | DTXCID9026550 | Pyritinol dihydrochloride;Pyridoxine disulfide dihydrochloride;Vitamin B6 disul

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)CSSCC2=CN=C(C(=C2CO)O)C.Cl.Cl
• IUPAC Name: 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride
• InChIKey: HRZWYHGGJOWGRI-UHFFFAOYSA-N
• INCHI: 1S/C16H20N2O4S2.2ClH/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20;;/h3-4,19-22H,5-8H2,1-2H3;2*1H
• Isomeric SMILES: CC1=NC=C(C(=C1O)CO)CSSCC2=CN=C(C(=C2CO)O)C.Cl.Cl
• PubChem CID: 82325
• Molecular Weight: 441.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Methylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methylpyridines
• Alternative Parents: Hydroxypyridines Heteroaromatic compounds Dialkyldisulfides Sulfenyl compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Hydrochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methylpyridine - Hydroxypyridine - Heteroaromatic compound - Organic disulfide - Dialkyldisulfide - Sulfenyl compound - Azacycle - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Hydrochloride - Organic oxygen compound - Aromatic alcohol - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 441.400 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 440.04 Da
• Monoisotopic Mass: 440.04 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 346.000
• 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: 3

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