(pyrrolidin-3-yl)boronic acid

• ChemBase ID: 813828
• Molecular Formular: C4H10BNO2
• Molecular Mass: 114.9387
• Monoisotopic Mass: 115.08045897
• SMILES: B(O)(O)C1CNCC1
• Canonical SMILES: OB(C1CNCC1)O
• InChI: InChI=1S/C4H10BNO2/c7-5(8)4-1-2-6-3-4/h4,6-8H,1-3H2
• InChIKey: ZXXYWZUJUOXWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyrrolidin-3-yl)boronic acid
• IUPAC Traditional name: pyrrolidin-3-ylboronic acid
• Synonyms: pyrrolidin-3-ylboronic acid

Database IDs

• CAS Number: 120347-75-3

CALCULATED PROPERTIES

• Acid pKa: 8.2671385
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.760536
• LogD (pH = 7.4): -2.5581756
• Log P: -1.7005454
• Molar Refractivity: 25.8827 cm^3
• Polarizability: 12.127601 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%