Pyridoxatin - ≥95% , CAS No.135529-30-5

CAS: 135529-30-5 Cat. No.: P275427 Molecular Weight: 263.33 PubChem CID: 54683265

GRADE & PURITY ≥95%

Synonyms

3-[(1S,2R,4S,6R)-6-ethenyl-2,4-dimethylcyclohexyl]-1,4-dihydroxypyridin-2(1H)-one | Pyridoxatine | DTXSID70159458 | tolypocin | CHEBI:84035 | 3-((1S,2R,4S,6R)-2,4-Dimethyl-6-vinylcyclohexyl)-1,4-dihydroxypyridin-2(1H)-one | (-)-Pyridoxatin | Acremonium BX

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

3-[(1S, 2R, 4S, 6R)-6-ethenyl-2, 4-dimethylcyclohexyl]-1, 4-dihydroxypyridin-2(1H)-one | Pyridoxatine | DTXSID70159458 | tolypocin | CHEBI:84035 | 3-((1S, 2R, 4S, 6R)-2, 4-Dimethyl-6-vinylcyclohexyl)-1, 4-dihydroxypyridin-2(1H)-one | (-)-Pyridoxatin | Acremonium BX

Specifications & Purity

≥95%

Storage

Store at -20°C, Desiccated

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

• Canonical Smiles: CC1CC(C(C(C1)C=C)C2=C(C=CN(C2=O)O)O)C
• IUPAC Name: 3-[(1S,2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one
• InChIKey: OQJADHLOEAOIGC-NOHGZBONSA-N
• INCHI: 1S/C15H21NO3/c1-4-11-8-9(2)7-10(3)13(11)14-12(17)5-6-16(19)15(14)18/h4-6,9-11,13,17,19H,1,7-8H2,2-3H3/t9-,10+,11-,13-/m0/s1
• Isomeric SMILES: C[C@H]1C[C@H]([C@@H]([C@H](C1)C=C)C2=C(C=CN(C2=O)O)O)C
• PubChem CID: 54683265
• Molecular Weight: 263.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinones
• Alternative Parents: Hydroxypyridines Dihydropyridines Vinylogous acids Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydroxypyridine - Pyridinone - Dihydropyridine - Heteroaromatic compound - Vinylogous acid - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinones. These are compounds containing a pyridine ring, which bears a ketone.
• External Descriptors: pyridone - olefinic compound - dihydroxypyridine

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: Soluble in DMSO
• Molecular Weight: 263.330 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 263.152 Da
• Monoisotopic Mass: 263.152 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 452.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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