(6-methoxypyridin-3-yl)boronic acid

• ChemBase ID: 10044
• Molecular Formular: C6H8BNO3
• Molecular Mass: 152.94362
• Monoisotopic Mass: 153.05972352
• SMILES: c1(cnc(cc1)OC)B(O)O
• Canonical SMILES: COc1ccc(cn1)B(O)O
• InChI: InChI=1S/C6H8BNO3/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4,9-10H,1H3
• InChIKey: DHADXDMPEUWEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-methoxypyridin-3-ylboronic acid
• Synonyms: 2-Methoxy-5-pyridineboronic acid; 2-Methoxypyridine-5-boronic acid; (6-methoxypyridin-3-yl)boranediol; 2-Methoxy-5-pyridylboronic acid; 2-Methoxypyridine-5-boronic acid; 2-Methoxy-5-pyridineboronic acid; 6-Methoxy-3-pyridinylboronic acid; 2-甲氧基吡啶-5-硼酸; 2-甲氧基-5-吡啶硼酸; 6-甲氧基-3-吡啶硼酸

Database IDs

• CAS Number: 163105-89-3
• MDL Number: MFCD02093044
• Beilstein Number: 9119950
• PubChem SID: 160973351; 24882872
• PubChem CID: 2734368

CALCULATED PROPERTIES

• Acid pKa: 8.5298
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77332336
• LogD (pH = 7.4): 0.7428904
• Log P: 0.7738
• Molar Refractivity: 35.2233 cm^3
• Polarizability: 15.184434 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-133°C; 135-140 °C(lit.)
• Hydrophobicity(logP): 0.918

Safety Information

• Storage Warning: Irritant; IRRITANT, AIR SENSITIVE, KEEP COLD
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C6H8BNO3

DETAILS

Sigma Aldrich - 637610

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle