4-iodo-2,3,6-trimethoxypyridine

• ChemBase ID: 65639
• Molecular Formular: C8H10INO3
• Molecular Mass: 295.07437
• Monoisotopic Mass: 294.97054119
• SMILES: c1c(nc(c(c1I)OC)OC)OC
• Canonical SMILES: COc1cc(I)c(c(n1)OC)OC
• InChI: InChI=1S/C8H10INO3/c1-11-6-4-5(9)7(12-2)8(10-6)13-3/h4H,1-3H3
• InChIKey: QPBDISDYFYSWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2,3,6-trimethoxypyridine
• IUPAC Traditional name: 4-iodo-2,3,6-trimethoxypyridine
• Synonyms: 4-Iodo-2,3,6-trimethoxypyridine

Database IDs

• MDL Number: MFCD21609476
• PubChem SID: 162031378
• PubChem CID: 71299131

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4004173
• LogD (pH = 7.4): 2.400419
• Log P: 2.4004192
• Molar Refractivity: 57.2802 cm^3
• Polarizability: 22.368559 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%