[5-(cyclopropylcarbamoyl)-2-fluorophenyl]boronic acid

• ChemBase ID: 291050
• Molecular Formular: C10H11BFNO3
• Molecular Mass: 223.0086432
• Monoisotopic Mass: 223.08160184
• SMILES: Fc1ccc(C(=O)NC2CC2)cc1B(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)F)NC1CC1
• InChI: InChI=1S/C10H11BFNO3/c12-9-4-1-6(5-8(9)11(15)16)10(14)13-7-2-3-7/h1,4-5,7,15-16H,2-3H2,(H,13,14)
• InChIKey: YKVYXPNIWCYXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(cyclopropylcarbamoyl)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 5-(cyclopropylcarbamoyl)-2-fluorophenylboronic acid
• Synonyms: (5-(Cyclopropylcarbamoyl)-2-fluorophenyl)boronic acid

Database IDs

• CAS Number: 874289-54-0
• PubChem SID: 180676581
• PubChem CID: 46738921

CALCULATED PROPERTIES

• Acid pKa: 8.056915
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0719033
• LogD (pH = 7.4): 0.9870092
• Log P: 1.0731
• Molar Refractivity: 52.0062 cm^3
• Polarizability: 20.913198 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%