(2,3,6-trimethoxypyridin-4-yl)methanol

• ChemBase ID: 102016
• Molecular Formular: C9H13NO4
• Molecular Mass: 199.20382
• Monoisotopic Mass: 199.0844579
• SMILES: c1c(nc(c(c1CO)OC)OC)OC
• Canonical SMILES: COc1cc(CO)c(c(n1)OC)OC
• InChI: InChI=1S/C9H13NO4/c1-12-7-4-6(5-11)8(13-2)9(10-7)14-3/h4,11H,5H2,1-3H3
• InChIKey: LAYHLBIUZFTQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,6-trimethoxypyridin-4-yl)methanol
• IUPAC Traditional name: (2,3,6-trimethoxypyridin-4-yl)methanol
• Synonyms: (2,3,6-Trimethoxypyridin-4-yl)methanol

Database IDs

• PubChem SID: 162105685
• PubChem CID: 71300175

CALCULATED PROPERTIES

• Acid pKa: 14.33927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7041071
• LogD (pH = 7.4): 0.7041246
• Log P: 0.70412487
• Molar Refractivity: 50.7336 cm^3
• Polarizability: 19.515266 Å^3
• Polar Surface Area: 60.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%