{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}boronic acid

• ChemBase ID: 115211
• Molecular Formular: C12H18BNO3
• Molecular Mass: 235.08722
• Monoisotopic Mass: 235.13797384
• SMILES: B(c1ccc(cc1)OCCN1CCCC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OCCN1CCCC1)O
• InChI: InChI=1S/C12H18BNO3/c15-13(16)11-3-5-12(6-4-11)17-10-9-14-7-1-2-8-14/h3-6,15-16H,1-2,7-10H2
• InChIKey: CUQZAOZUFZWFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[2-(pyrrolidin-1-yl)ethoxy]phenylboronic acid
• Synonyms: [4-(2-Pyrrolidin-1-ylethoxy)phenyl]boronic acid

Database IDs

• MDL Number: MFCD09743125
• PubChem SID: 162101389
• PubChem CID: 22640311

CALCULATED PROPERTIES

• Acid pKa: 9.16797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5301455
• LogD (pH = 7.4): 0.217352
• Log P: 1.0998298
• Molar Refractivity: 62.6268 cm^3
• Polarizability: 26.054573 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.286

Product Information

• Purity: 95+%