2-bromo-6-iodo-3-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 65605
• Molecular Formular: C12H16BBrINO3
• Molecular Mass: 439.87981
• Monoisotopic Mass: 438.94513378
• SMILES: c1c(nc(c(c1B1OC(C(O1)(C)C)(C)C)OC)Br)I
• Canonical SMILES: COc1c(Br)nc(cc1B1OC(C(O1)(C)C)(C)C)I
• InChI: InChI=1S/C12H16BBrINO3/c1-11(2)12(3,4)19-13(18-11)7-6-8(15)16-10(14)9(7)17-5/h6H,1-5H3
• InChIKey: LJRCANFSJHSRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487062
• PubChem SID: 162031344
• PubChem CID: 71299106

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7129
• LogD (pH = 7.4): 4.7129
• Log P: 4.7129
• Molar Refractivity: 81.555 cm^3
• Polarizability: 33.94691 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%