(1H-pyrrol-2-yl)boronic acid

• ChemBase ID: 813274
• Molecular Formular: C4H6BNO2
• Molecular Mass: 110.90694
• Monoisotopic Mass: 111.04915884
• SMILES: B(O)(O)c1[nH]ccc1
• Canonical SMILES: OB(c1ccc[nH]1)O
• InChI: InChI=1S/C4H6BNO2/c7-5(8)4-2-1-3-6-4/h1-3,6-8H
• InChIKey: WADSQZHEAXPENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-pyrrol-2-yl)boronic acid
• IUPAC Traditional name: 1H-pyrrol-2-ylboronic acid
• Synonyms: 2-PYRROLYLBORONIC ACID

Database IDs

• CAS Number: 763120-43-0

CALCULATED PROPERTIES

• Acid pKa: 9.189295
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.5892117
• LogD (pH = 7.4): 0.5823398
• Log P: 0.5893
• Molar Refractivity: 24.6156 cm^3
• Polarizability: 11.255749 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%