6-methyl-1H,3H-furo[3,4-c]pyridin-7-ol

• ChemBase ID: 177167
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(c(ncc2c1COC2)C)O
• Canonical SMILES: Cc1ncc2c(c1O)COC2
• InChI: InChI=1S/C8H9NO2/c1-5-8(10)7-4-11-3-6(7)2-9-5/h2,10H,3-4H2,1H3
• InChIKey: GFEZPGADIMGWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H,3H-furo[3,4-c]pyridin-7-ol
• IUPAC Traditional name: 6-methyl-1H,3H-furo[3,4-c]pyridin-7-ol
• Synonyms: 1,3-Dihydro-6-methylfuro[3,4-c]pyridin-7-ol; Pyridoxine Cyclic Ether Impurity

Database IDs

• CAS Number: 5196-20-3
• PubChem SID: 164233077
• PubChem CID: 78869

CALCULATED PROPERTIES

• Acid pKa: 8.593705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11674342
• LogD (pH = 7.4): 0.17695555
• Log P: 0.21038227
• Molar Refractivity: 40.5952 cm^3
• Polarizability: 15.450819 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P991740

Pyridoxine (P991735) analog. Pyridoxine impurity.

REFERENCES

• Geiger, R.E., et al.: Helv. Chimica Acta, 67, 1274 (1984)