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

• ChemBase ID: 76434
• Molecular Formular: C5H8BNO2
• Molecular Mass: 124.93352
• Monoisotopic Mass: 125.0648089
• SMILES: n1(cccc1B(O)O)C
• Canonical SMILES: OB(c1cccn1C)O
• InChI: InChI=1S/C5H8BNO2/c1-7-4-2-3-5(7)6(8)9/h2-4,8-9H,1H3
• InChIKey: SQQUTQRHEXZYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrrol-2-yl)boronic acid
• IUPAC Traditional name: 1-methylpyrrol-2-ylboronic acid
• Synonyms: 1-METHYL-1H-PYRROL-2-YL BORONIC ACID; 2-Borono-1-methyl-1H-pyrrole; 1-Methyl-1H-pyrrole-2-boronic acid

Database IDs

• CAS Number: 911318-81-5
• PubChem SID: 162103863
• PubChem CID: 22172837

CALCULATED PROPERTIES

• Acid pKa: 9.147064
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.83570266
• LogD (pH = 7.4): 0.82813525
• Log P: 0.8358
• Molar Refractivity: 29.5123 cm^3
• Polarizability: 13.012021 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%