[4-(pyrrolidin-1-yl)phenyl]boronic acid

• ChemBase ID: 813279
• Molecular Formular: C10H14BNO2
• Molecular Mass: 191.03466
• Monoisotopic Mass: 191.11175909
• SMILES: B(O)(O)c1ccc(cc1)N1CCCC1
• Canonical SMILES: OB(c1ccc(cc1)N1CCCC1)O
• InChI: InChI=1S/C10H14BNO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6,13-14H,1-2,7-8H2
• InChIKey: HNEBXPPPIFWGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrrolidin-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)phenylboronic acid
• Synonyms: (4-PYRROLIDIN-1-YLPHENYL)BORONIC ACID

Database IDs

• CAS Number: 229009-41-0

CALCULATED PROPERTIES

• Acid pKa: 9.085857
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2262297
• LogD (pH = 7.4): 2.2209415
• Log P: 2.2298
• Molar Refractivity: 52.5731 cm^3
• Polarizability: 21.30797 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%