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

• ChemBase ID: 77879
• Molecular Formular: C12H18BNO3
• Molecular Mass: 235.08722
• Monoisotopic Mass: 235.13797384
• SMILES: n1cc(c(cc1)OC)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: COc1ccncc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-8-14-7-6-10(9)15-5/h6-8H,1-5H3
• InChIKey: FVHUFNSLTSKBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 4-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 4-Methoxy-3-pyridineboronic acid pinacol ester; 4-Methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 4-Methoxypyridine-3-boronic acid, pinacol ester; 4-METHOXY-3-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIDINE; 4-Methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 4-甲氧基吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 758699-74-0
• MDL Number: MFCD07367561
• PubChem SID: 162042722
• PubChem CID: 44118676

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0927217
• LogD (pH = 7.4): 2.3314095
• Log P: 2.3358
• Molar Refractivity: 60.0194 cm^3
• Polarizability: 25.619879 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172 °C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• German water hazard class: nwg
• Storage Temperature: -20°C

Product Information

• Purity: 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C12H18BNO3

DETAILS

Sigma Aldrich - 717673

Packaging
1, 5 g in glass bottle