2,3,6-trimethoxy-5-[(2,5,6-trimethoxypyridin-3-yl)methyl]pyridine

• ChemBase ID: 102021
• Molecular Formular: C17H22N2O6
• Molecular Mass: 350.36638
• Monoisotopic Mass: 350.14778643
• SMILES: c1(nc(c(cc1Cc1c(nc(c(c1)OC)OC)OC)OC)OC)OC
• Canonical SMILES: COc1nc(OC)c(cc1Cc1cc(OC)c(nc1OC)OC)OC
• InChI: InChI=1S/C17H22N2O6/c1-20-12-8-10(14(22-3)18-16(12)24-5)7-11-9-13(21-2)17(25-6)19-15(11)23-4/h8-9H,7H2,1-6H3
• InChIKey: JXMMGFQBBAJDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethoxy-5-[(2,5,6-trimethoxypyridin-3-yl)methyl]pyridine
• IUPAC Traditional name: 2,3,6-trimethoxy-5-[(2,5,6-trimethoxypyridin-3-yl)methyl]pyridine
• Synonyms: Bis(2,5,6-trimethoxypyridin-3-yl)methane

Database IDs

• PubChem SID: 162105671
• PubChem CID: 71300167

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.0614057
• LogD (pH = 7.4): 3.0614963
• Log P: 3.0614974
• Molar Refractivity: 91.5146 cm^3
• Polarizability: 35.091938 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%