[5-(methoxycarbonyl)-1H-pyrrol-2-yl]boronic acid

• ChemBase ID: 292188
• Molecular Formular: C6H8BNO4
• Molecular Mass: 168.94302
• Monoisotopic Mass: 169.05463814
• SMILES: O=C(c1ccc(B(O)O)[nH]1)OC
• Canonical SMILES: COC(=O)c1ccc([nH]1)B(O)O
• InChI: InChI=1S/C6H8BNO4/c1-12-6(9)4-2-3-5(8-4)7(10)11/h2-3,8,10-11H,1H3
• InChIKey: OERJCWGVVLKNIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(methoxycarbonyl)-1H-pyrrol-2-yl]boronic acid
• IUPAC Traditional name: 5-(methoxycarbonyl)-1H-pyrrol-2-ylboronic acid
• Synonyms: (5-(Methoxycarbonyl)-1H-pyrrol-2-yl)boronic acid

Database IDs

• CAS Number: 1217500-64-5
• MDL Number: MFCD15143454
• PubChem SID: 180677719
• PubChem CID: 53216292

CALCULATED PROPERTIES

• Acid pKa: 8.701758
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5008376
• LogD (pH = 7.4): 0.4807729
• Log P: 0.5011
• Molar Refractivity: 36.5184 cm^3
• Polarizability: 15.758191 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%