[6-(hydroxymethyl)-1,4-dioxan-2-yl]methanol

• ChemBase ID: 162310
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: C1(OC(COC1)CO)CO
• Canonical SMILES: OCC1COCC(O1)CO
• InChI: InChI=1S/C6H12O4/c7-1-5-3-9-4-6(2-8)10-5/h5-8H,1-4H2
• InChIKey: DXBFGULPNNFLAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(hydroxymethyl)-1,4-dioxan-2-yl]methanol
• IUPAC Traditional name: [6-(hydroxymethyl)-1,4-dioxan-2-yl]methanol
• Synonyms: 1,4-Dioxane-2,6-dimethanol; p-Dioxane-2,6-dimethanol; Bis(2,6-hydroxymethyl)dioxane(Mixture of Diastereomers)

Database IDs

• CAS Number: 54120-69-3
• PubChem SID: 162256445
• PubChem CID: 545146

CALCULATED PROPERTIES

• Acid pKa: 14.301019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3546209
• LogD (pH = 7.4): -1.3546209
• Log P: -1.3546209
• Molar Refractivity: 34.012 cm^3
• Polarizability: 13.797927 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B445305

Used for preparation of antidiabetic agents comprising antiinflammatory or analgesic drugs.

REFERENCES

• Nemoto, H., et al.: J. Med. Chem., 38, 1673 (1995)