2,3,6-trimethoxypyridine-4-carbaldehyde

• ChemBase ID: 65642
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1c(nc(c(c1C=O)OC)OC)OC
• Canonical SMILES: COc1cc(C=O)c(c(n1)OC)OC
• InChI: InChI=1S/C9H11NO4/c1-12-7-4-6(5-11)8(13-2)9(10-7)14-3/h4-5H,1-3H3
• InChIKey: QFGPUXBJJHMZCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethoxypyridine-4-carbaldehyde
• IUPAC Traditional name: 2,3,6-trimethoxypyridine-4-carbaldehyde
• Synonyms: 2,3,6-Trimethoxyisonicotinaldehyde

Database IDs

• MDL Number: MFCD21609479
• PubChem SID: 162031381
• PubChem CID: 71299134

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1839762
• LogD (pH = 7.4): 1.183977
• Log P: 1.183977
• Molar Refractivity: 50.5017 cm^3
• Polarizability: 18.96828 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%