1-(2,5,6-trimethoxypyridin-3-yl)ethan-1-one

• ChemBase ID: 102029
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(c(nc(c(c1)OC)OC)OC)C(=O)C
• Canonical SMILES: COc1cc(C(=O)C)c(nc1OC)OC
• InChI: InChI=1S/C10H13NO4/c1-6(12)7-5-8(13-2)10(15-4)11-9(7)14-3/h5H,1-4H3
• InChIKey: ONQIZTWXVHAPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5,6-trimethoxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,5,6-trimethoxypyridin-3-yl)ethanone
• Synonyms: 1-(2,5,6-Trimethoxypyridin-3-yl)ethanone

Database IDs

• PubChem SID: 162105676
• PubChem CID: 71300170

CALCULATED PROPERTIES

• Acid pKa: 15.1737
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0291202
• LogD (pH = 7.4): 1.0291221
• Log P: 1.0291221
• Molar Refractivity: 54.3205 cm^3
• Polarizability: 20.792967 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%