methyl 2,5,6-trimethoxypyridine-3-carboxylate

• ChemBase ID: 102024
• Molecular Formular: C10H13NO5
• Molecular Mass: 227.21392
• Monoisotopic Mass: 227.07937252
• SMILES: c1(c(nc(c(c1)OC)OC)OC)C(=O)OC
• Canonical SMILES: COc1cc(C(=O)OC)c(nc1OC)OC
• InChI: InChI=1S/C10H13NO5/c1-13-7-5-6(10(12)16-4)8(14-2)11-9(7)15-3/h5H,1-4H3
• InChIKey: ZAWUMIQBYANWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5,6-trimethoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 2,5,6-trimethoxypyridine-3-carboxylate
• Synonyms: Methyl 2,5,6-trimethoxynicotinate

Database IDs

• PubChem SID: 162105651
• PubChem CID: 71300145

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.474951
• LogD (pH = 7.4): 1.4749516
• Log P: 1.4749516
• Molar Refractivity: 55.943 cm^3
• Polarizability: 21.530918 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%