2,3-dimethoxy-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 32504
• Molecular Formular: C13H20BNO4
• Molecular Mass: 265.1132
• Monoisotopic Mass: 265.14853853
• SMILES: c1(c(nc(cc1)B1OC(C(O1)(C)C)(C)C)OC)OC
• Canonical SMILES: COc1nc(ccc1OC)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H20BNO4/c1-12(2)13(3,4)19-14(18-12)10-8-7-9(16-5)11(15-10)17-6/h7-8H,1-6H3
• InChIKey: KNGSFEZPJJQMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2,3-dimethoxy-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2,3-Dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2,3-Dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Database IDs

• CAS Number: 1131335-62-0
• MDL Number: MFCD11857650
• PubChem SID: 160995811
• PubChem CID: 45361769

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4802995
• LogD (pH = 7.4): 3.4803
• Log P: 3.4803
• Molar Refractivity: 67.1096 cm^3
• Polarizability: 28.160097 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H20BNO4

DETAILS

Sigma Aldrich - ADE000512

Other Notes
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