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

• ChemBase ID: 141896
• Molecular Formular: C12H18BNO3
• Molecular Mass: 235.08722
• Monoisotopic Mass: 235.13797384
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(nc1)OC
• Canonical SMILES: COc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-6-7-10(15-5)14-8-9/h6-8H,1-5H3
• InChIKey: QOGNDJLSYMJGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Methoxy-5-pyridineboronic acid pinacol ester; 2-Methoxypyridine-5-boronic acid pinacol ester; 2-METHOXYL-5-PYRIDINEBORONIC ACID PINACOL ESTER; 6-Methoxypyridine-3-boronic acid pinacol ester; 2-甲氧基-5-(4,4,5,5-四甲基-1,3,2-二杂氧戊硼烷-2-基)吡啶; 2-甲氧基-5-吡啶硼酸频哪醇酯; 2-甲氧基吡啶-5-硼酸频哪酯

Database IDs

• CAS Number: 445264-61-9; 13472-61-2
• MDL Number: MFCD05663858
• PubChem SID: 162236129; 24882752
• PubChem CID: 16217714

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0343308
• LogD (pH = 7.4): 3.034399
• Log P: 3.0344
• Molar Refractivity: 60.3329 cm^3
• Polarizability: 25.623838 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C(lit.); 47-51°C
• Flash Point: 102 °C; 215.6 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C12H18BNO3

DETAILS

Sigma Aldrich - 636029

Packaging
1, 5 g in glass bottle