(2-ethoxypyridin-3-yl)boronic acid

• ChemBase ID: 32706
• Molecular Formular: C7H10BNO3
• Molecular Mass: 166.9702
• Monoisotopic Mass: 167.07537359
• SMILES: c1(c(cccn1)B(O)O)OCC
• Canonical SMILES: CCOc1ncccc1B(O)O
• InChI: InChI=1S/C7H10BNO3/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5,10-11H,2H2,1H3
• InChIKey: FXUMKSCYKPOZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-ethoxypyridin-3-ylboronic acid
• Synonyms: 2-Ethoxypyridine-3-boronic acid; 3-Borono-2-ethoxypyridine; 2-Ethoxypyridine-3-boronic acid; 2-乙氧基吡啶-3-硼酸

Database IDs

• CAS Number: 854373-97-0
• MDL Number: MFCD06201036
• PubChem SID: 160996013
• PubChem CID: 11309733

CALCULATED PROPERTIES

• Acid pKa: 8.06069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1150082
• LogD (pH = 7.4): 1.0308838
• Log P: 1.1163
• Molar Refractivity: 39.9719 cm^3
• Polarizability: 17.018879 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 98%