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

• ChemBase ID: 800528
• Molecular Formular: C5H7BClNO2
• Molecular Mass: 159.37858
• Monoisotopic Mass: 159.02583655
• SMILES: B(O)(O)c1n(cc(c1)Cl)C
• Canonical SMILES: OB(c1cc(cn1C)Cl)O
• InChI: InChI=1S/C5H7BClNO2/c1-8-3-4(7)2-5(8)6(9)10/h2-3,9-10H,1H3
• InChIKey: CQCVTULEVVPAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-1-methyl-1H-pyrrol-2-yl)boronic acid
• IUPAC Traditional name: 4-chloro-1-methylpyrrol-2-ylboronic acid
• Synonyms: 4-CHLORO-1-METHYL-1H-PYRROLE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 9.019519
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3536694
• LogD (pH = 7.4): 1.3435495
• Log P: 1.3538
• Molar Refractivity: 34.3171 cm^3
• Polarizability: 14.942611 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%