3-iodo-2,5,6-trimethoxypyridin-4-ol

• ChemBase ID: 102032
• Molecular Formular: C8H10INO4
• Molecular Mass: 311.07377
• Monoisotopic Mass: 310.96545581
• SMILES: c1(c(nc(c(c1O)OC)OC)OC)I
• Canonical SMILES: COc1nc(OC)c(c(c1OC)O)I
• InChI: InChI=1S/C8H10INO4/c1-12-6-5(11)4(9)7(13-2)10-8(6)14-3/h1-3H3,(H,10,11)
• InChIKey: LPTOQUNCESDUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2,5,6-trimethoxypyridin-4-ol
• IUPAC Traditional name: 3-iodo-2,5,6-trimethoxypyridin-4-ol
• Synonyms: 3-Iodo-2,5,6-trimethoxypyridin-4-ol

Database IDs

• PubChem SID: 162105656
• PubChem CID: 71300150

CALCULATED PROPERTIES

• Acid pKa: 9.519192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0968115
• LogD (pH = 7.4): 2.093645
• Log P: 2.0968537
• Molar Refractivity: 59.2611 cm^3
• Polarizability: 23.099173 Å^3
• Polar Surface Area: 60.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%