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

• ChemBase ID: 795789
• Molecular Formular: C10H14BNO2
• Molecular Mass: 191.03466
• Monoisotopic Mass: 191.11175909
• SMILES: B(O)(O)c1cc(ccc1)N1CCCC1
• Canonical SMILES: OB(c1cccc(c1)N1CCCC1)O
• InChI: InChI=1S/C10H14BNO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8,13-14H,1-2,6-7H2
• InChIKey: OADUVPSZJLNMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrrolidin-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)phenylboronic acid
• Synonyms: (3-(Pyrrolidin-1-yl)phenyl)boronic acid; 3-(PYRROLIDINO)PHENYLBORONIC ACID

Database IDs

• CAS Number: 659731-18-7; 120347-75-3

CALCULATED PROPERTIES

• Acid pKa: 8.778528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2199857
• LogD (pH = 7.4): 2.2119725
• Log P: 2.2298
• Molar Refractivity: 52.5731 cm^3
• Polarizability: 21.308487 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%