{2-[(4-oxopiperidin-1-yl)methyl]phenyl}boronic acid

• ChemBase ID: 59097
• Molecular Formular: C12H16BNO3
• Molecular Mass: 233.07134
• Monoisotopic Mass: 233.12232378
• SMILES: c1(c(B(O)O)cccc1)CN1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)Cc1ccccc1B(O)O
• InChI: InChI=1S/C12H16BNO3/c15-11-5-7-14(8-6-11)9-10-3-1-2-4-12(10)13(16)17/h1-4,16-17H,5-9H2
• InChIKey: FIUCWBGMMCBNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-oxopiperidin-1-yl)methyl]phenyl}boronic acid
• IUPAC Traditional name: 2-[(4-oxopiperidin-1-yl)methyl]phenylboronic acid
• Synonyms: {2-[(4-Oxopiperidin-1-yl)methyl]phenyl}-boronic acid; {2-[(4-oxopiperidin-1-yl)methyl]phenyl}boronic acid; (2-[(4-OXOPIPERIDIN-1-YL)METHYL]PHENYL)BORONIC ACID

Database IDs

• CAS Number: 697739-42-7
• MDL Number: MFCD05864584
• PubChem SID: 162063860
• PubChem CID: 44721405

CALCULATED PROPERTIES

• Acid pKa: 8.661047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3781158
• LogD (pH = 7.4): 1.6591823
• Log P: 1.688
• Molar Refractivity: 61.6216 cm^3
• Polarizability: 25.448029 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%