3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 10557
• Molecular Formular: C12H18BNO3
• Molecular Mass: 235.08722
• Monoisotopic Mass: 235.13797384
• SMILES: c1(cncc(c1)B1OC(C(O1)(C)C)(C)C)OC
• Canonical SMILES: COc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-6-10(15-5)8-14-7-9/h6-8H,1-5H3
• InChIKey: HENXUFOAGXNWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 3-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 5-Methoxypyridine-3-boronic acid, pinacol ester; (3-Methoxypyridin-5-yl)boronic acid pinacol ester; (5-Methoxypyridin-3-yl)boronic acid pinacol ester; 2-(5-Methoxypyridin-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-pyridine; 3-Methoxy-5-(pinacolboranato)pyridine; 5-Methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) pyridine; 5-Methoxy-3-pyridineboronic acid pinacol ester; 3-Methoxy-5-pyridineboronic acid pinacol ester; 3-Methoxy-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine; 3-METHOXYPYRIDINE-5-BORONIC ACID PINACOL ESTER; 5-甲氧基-3-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)吡啶; 5-甲氧基-3-吡啶硼酸频哪醇酯

Database IDs

• CAS Number: 445264-60-8
• MDL Number: MFCD03412068
• PubChem SID: 24884859; 160973864
• PubChem CID: 3866161

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3318121
• LogD (pH = 7.4): 2.3357496
• Log P: 2.3358
• Molar Refractivity: 60.0194 cm^3
• Polarizability: 25.621578 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-108 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H18BNO3

DETAILS

Sigma Aldrich - 676624

Application
Heterocyclic boronate ester for use in Suzuki-Miyaura aryl-aryl cross-coupling.
Packaging
1, 5 g in glass bottle