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

• ChemBase ID: 810496
• Molecular Formular: C7H9BFNO2
• Molecular Mass: 168.9612632
• Monoisotopic Mass: 169.07103715
• SMILES: B(O)(O)c1c(ccc(c1)F)CN
• Canonical SMILES: NCc1ccc(cc1B(O)O)F
• InChI: InChI=1S/C7H9BFNO2/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-3,11-12H,4,10H2
• InChIKey: BZJLAAIEOZMRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(aminomethyl)-5-fluorophenyl]boronic acid
• IUPAC Traditional name: 2-(aminomethyl)-5-fluorophenylboronic acid
• Synonyms: 2-AMINOMETHYL-5-FLUOROPHENYL-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.099729
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0348084
• LogD (pH = 7.4): -0.3702224
• Log P: 0.09443599
• Molar Refractivity: 39.2933 cm^3
• Polarizability: 16.581606 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%