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

• ChemBase ID: 54472
• Molecular Formular: C12H17BBrNO3
• Molecular Mass: 313.98328
• Monoisotopic Mass: 313.04848581
• SMILES: c1cnc(c(c1B1OC(C(O1)(C)C)(C)C)OC)Br
• Canonical SMILES: COc1c(Br)nccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BBrNO3/c1-11(2)12(3,4)18-13(17-11)8-6-7-15-10(14)9(8)16-5/h6-7H,1-5H3
• InChIKey: IGZDSVOBSNWDLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17171339
• PubChem SID: 162059235
• PubChem CID: 49761590

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5251
• LogD (pH = 7.4): 3.5251
• Log P: 3.5251
• Molar Refractivity: 68.4844 cm^3
• Polarizability: 28.503847 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%
• Empirical Formula (Hill Notation): C12H17BBrNO3

DETAILS

Sigma Aldrich - ADE000158

Other Notes
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