(5-methoxypyridin-3-yl)boronic acid

• ChemBase ID: 68193
• Molecular Formular: C6H8BNO3
• Molecular Mass: 152.94362
• Monoisotopic Mass: 153.05972352
• SMILES: c1c(cc(cn1)OC)B(O)O
• Canonical SMILES: COc1cncc(c1)B(O)O
• InChI: InChI=1S/C6H8BNO3/c1-11-6-2-5(7(9)10)3-8-4-6/h2-4,9-10H,1H3
• InChIKey: ISDFOFZTZUILPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-methoxypyridin-3-ylboronic acid
• Synonyms: 5-Methoxypyridin-3-ylboronic acid; 3-Borono-5-methoxypyridine; 5-Methoxypyridine-3-boronic acid

Database IDs

• CAS Number: 850991-69-4; 445264-60-8
• MDL Number: MFCD03425977
• PubChem SID: 162033925
• PubChem CID: 2763087

CALCULATED PROPERTIES

• Acid pKa: 8.285869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07020974
• LogD (pH = 7.4): 0.022294067
• Log P: 0.0752
• Molar Refractivity: 34.9098 cm^3
• Polarizability: 15.182255 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-227°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%