{4-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}boronic acid

• ChemBase ID: 239563
• Molecular Formular: C12H12BNO3
• Molecular Mass: 229.03958
• Monoisotopic Mass: 229.09102365
• SMILES: n1(c(=O)cccc1)Cc1ccc(B(O)O)cc1
• Canonical SMILES: OB(c1ccc(cc1)Cn1ccccc1=O)O
• InChI: InChI=1S/C12H12BNO3/c15-12-3-1-2-8-14(12)9-10-4-6-11(7-5-10)13(16)17/h1-8,16-17H,9H2
• InChIKey: FCZQOPXXWYEQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2-oxopyridin-1-yl)methyl]phenylboronic acid
• Synonyms: {4-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}boronic acid

Database IDs

• MDL Number: MFCD16198393
• PubChem SID: 164295473
• PubChem CID: 54970488

CALCULATED PROPERTIES

• Acid pKa: 8.749067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0068567
• LogD (pH = 7.4): 1.9881833
• Log P: 2.0071
• Molar Refractivity: 62.1001 cm^3
• Polarizability: 24.574177 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%