2,3,6-trimethoxypyridin-4-ol

• ChemBase ID: 102035
• Molecular Formular: C8H11NO4
• Molecular Mass: 185.17724
• Monoisotopic Mass: 185.06880784
• SMILES: c1c(nc(c(c1O)OC)OC)OC
• Canonical SMILES: COc1cc(O)c(c(n1)OC)OC
• InChI: InChI=1S/C8H11NO4/c1-11-6-4-5(10)7(12-2)8(9-6)13-3/h4H,1-3H3,(H,9,10)
• InChIKey: HGIKKUWKZCDXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethoxypyridin-4-ol
• IUPAC Traditional name: 2,3,6-trimethoxypyridin-4-ol
• Synonyms: 2,3,6-Trimethoxypyridin-4-ol

Database IDs

• PubChem SID: 162105672
• PubChem CID: 71300168

CALCULATED PROPERTIES

• Acid pKa: 10.550425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1678718
• LogD (pH = 7.4): 1.167608
• Log P: 1.1679094
• Molar Refractivity: 45.8986 cm^3
• Polarizability: 17.682655 Å^3
• Polar Surface Area: 60.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%