(3-iodo-2,5,6-trimethoxypyridin-4-yl)boronic acid

• ChemBase ID: 102033
• Molecular Formular: C8H11BINO5
• Molecular Mass: 338.89211
• Monoisotopic Mass: 338.97750086
• SMILES: c1(c(nc(c(c1B(O)O)OC)OC)OC)I
• Canonical SMILES: COc1nc(OC)c(c(c1OC)B(O)O)I
• InChI: InChI=1S/C8H11BINO5/c1-14-6-4(9(12)13)5(10)7(15-2)11-8(6)16-3/h12-13H,1-3H3
• InChIKey: BFQZACDFJGFCDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-iodo-2,5,6-trimethoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-iodo-2,5,6-trimethoxypyridin-4-ylboronic acid
• Synonyms: (3-Iodo-2,5,6-trimethoxypyridin-4-yl)boronic acid

Database IDs

• PubChem SID: 162105663
• PubChem CID: 71300158

CALCULATED PROPERTIES

• Acid pKa: 7.798053
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9554309
• LogD (pH = 7.4): 1.812014
• Log P: 1.9576
• Molar Refractivity: 61.8257 cm^3
• Polarizability: 25.68144 Å^3
• Polar Surface Area: 81.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%