[6-(morpholin-4-yl)pyridin-3-yl]boronic acid

• ChemBase ID: 52684
• Molecular Formular: C9H13BN2O3
• Molecular Mass: 208.02212
• Monoisotopic Mass: 208.10192269
• SMILES: c1(cnc(cc1)N1CCOCC1)B(O)O
• Canonical SMILES: OB(c1ccc(nc1)N1CCOCC1)O
• InChI: InChI=1S/C9H13BN2O3/c13-10(14)8-1-2-9(11-7-8)12-3-5-15-6-4-12/h1-2,7,13-14H,3-6H2
• InChIKey: FFPQELNXDVTLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(morpholin-4-yl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(morpholin-4-yl)pyridin-3-ylboronic acid
• Synonyms: 6-Morpholinopyridin-3-ylboronic acid; 6-(4-MORPHOLINYL)-3-PYRIDINYLBORONIC ACID

Database IDs

• CAS Number: 904326-93-8
• MDL Number: MFCD03086116
• PubChem SID: 162057447
• PubChem CID: 46735167

CALCULATED PROPERTIES

• Acid pKa: 8.7285185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7639502
• LogD (pH = 7.4): 0.92524403
• Log P: 0.9483
• Molar Refractivity: 52.2632 cm^3
• Polarizability: 21.13217 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 98%