3-iodo-2,5,6-trimethoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 102036
• Molecular Formular: C14H21BINO5
• Molecular Mass: 421.03571
• Monoisotopic Mass: 421.05575118
• SMILES: c1(c(nc(c(c1B1OC(C(O1)(C)C)(C)C)OC)OC)OC)I
• Canonical SMILES: COc1nc(OC)c(c(c1I)B1OC(C(O1)(C)C)(C)C)OC
• InChI: InChI=1S/C14H21BINO5/c1-13(2)14(3,4)22-15(21-13)8-9(16)11(19-6)17-12(20-7)10(8)18-5/h1-7H3
• InChIKey: LXGVFZIBTUMAKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2,5,6-trimethoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-iodo-2,5,6-trimethoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 3-Iodo-2,5,6-trimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Database IDs

• PubChem SID: 162105679
• PubChem CID: 71300173

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2182
• LogD (pH = 7.4): 4.2182
• Log P: 4.2182
• Molar Refractivity: 86.9353 cm^3
• Polarizability: 35.931587 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%