[3-fluoro-5-(pyrrolidin-1-yl)phenyl]boronic acid

• ChemBase ID: 291578
• Molecular Formular: C10H13BFNO2
• Molecular Mass: 209.0251232
• Monoisotopic Mass: 209.10233728
• SMILES: Fc1cc(B(O)O)cc(N2CCCC2)c1
• Canonical SMILES: Fc1cc(cc(c1)N1CCCC1)B(O)O
• InChI: InChI=1S/C10H13BFNO2/c12-9-5-8(11(14)15)6-10(7-9)13-3-1-2-4-13/h5-7,14-15H,1-4H2
• InChIKey: WOSGIIGBIQODBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(pyrrolidin-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-(pyrrolidin-1-yl)phenylboronic acid
• Synonyms: (3-Fluoro-5-(pyrrolidin-1-yl)phenyl)boronic acid

Database IDs

• CAS Number: 1217500-96-3
• MDL Number: MFCD12546542
• PubChem SID: 180677109
• PubChem CID: 46739628

CALCULATED PROPERTIES

• Acid pKa: 8.612224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3688476
• LogD (pH = 7.4): 2.3435786
• Log P: 2.3693
• Molar Refractivity: 52.7895 cm^3
• Polarizability: 20.992268 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%