(2-methoxypyridin-3-yl)boronic acid

• ChemBase ID: 32755
• Molecular Formular: C6H8BNO3
• Molecular Mass: 152.94362
• Monoisotopic Mass: 153.05972352
• SMILES: c1(c(cccn1)B(O)O)OC
• Canonical SMILES: COc1ncccc1B(O)O
• InChI: InChI=1S/C6H8BNO3/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4,9-10H,1H3
• InChIKey: NVOLYUXUHWBCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 163105-90-6
• EC Number: 000-000-0
• MDL Number: MFCD06659055; MFCD03411572
• PubChem SID: 160996062; 24885811
• PubChem CID: 2762709

CALCULATED PROPERTIES

• Acid pKa: 8.06357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7725077
• LogD (pH = 7.4): 0.68889683
• Log P: 0.7738
• Molar Refractivity: 35.2233 cm^3
• Polarizability: 15.18654 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138°C; 140-144 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 684589

General description
May contain varying amounts of anhydride.
Packaging
1, 5 g in glass bottle