4,5-bis(hydroxymethyl)-2-(2H3)methylpyridin-3-ol hydrochloride

• ChemBase ID: 177165
• Molecular Formular: C8H12ClNO3
• Molecular Mass: 205.63878
• Monoisotopic Mass: 205.05057093
• SMILES: c1(c(ncc(c1CO)CO)C)O.Cl
• Canonical SMILES: OCc1c(CO)cnc(c1O)C.Cl
• InChI: InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H
• InChIKey: ZUFQODAHGAHPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-bis(hydroxymethyl)-2-(^2H₃)methylpyridin-3-ol hydrochloride
• IUPAC Traditional name: 4,5-bis(hydroxymethyl)-2-(^2H₃)methylpyridin-3-ol hydrochloride
• Synonyms: 5-Hydroxy-6-(methyl-d3)-3,4-pyridinedimethanol Hydrochloride; Pyridoxol-d3 Hydrochloride; Aderomine-d3 Hydrochloride; Aderoxin-d3; Hexobion-d3; Pyridox-d3; Pyridoxine-d3 Hydrochloride

Database IDs

• PubChem SID: 164233075
• PubChem CID: 46782823

CALCULATED PROPERTIES

• Acid pKa: 9.39743
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2796693
• LogD (pH = 7.4): -0.96294767
• Log P: -0.9513213
• Molar Refractivity: 44.1053 cm^3
• Polarizability: 16.828468 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P991736

Labelled Pyridoxine. One of the vitamins of the B6 complex; present in many foodstuffs (yeast, liver and cereals). Pyridoxine has a role in transporting protein Bsu1, Pyridoxine contributes to thiamine uptake; characterization of thiamine (vitamin B1) tra

REFERENCES

• Williams, R., et al.: J. Biol. Chem., 87, 581 (1930)
• Rodionov, D., et al.: J. Biol. Chem., 277, 48949 (1930)
• Nosaka, K., et al.: Mol. Microbiol., 58, 467 (1930)