[3-(aminomethyl)-2-fluorophenyl]boronic acid hydrochloride

• ChemBase ID: 290814
• Molecular Formular: C7H10BClFNO2
• Molecular Mass: 205.4222032
• Monoisotopic Mass: 205.04771487
• SMILES: Fc1c(CN)cccc1B(O)O.Cl
• Canonical SMILES: NCc1cccc(c1F)B(O)O.Cl
• InChI: InChI=1S/C7H9BFNO2.ClH/c9-7-5(4-10)2-1-3-6(7)8(11)12;/h1-3,11-12H,4,10H2;1H
• InChIKey: PMVMFPKOYFRXRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(aminomethyl)-2-fluorophenyl]boronic acid hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-2-fluorophenylboronic acid hydrochloride
• Synonyms: (3-(Aminomethyl)-2-fluorophenyl)boronic acid hydrochloride

Database IDs

• CAS Number: 1072946-44-1
• PubChem SID: 180676345
• PubChem CID: 46738902

CALCULATED PROPERTIES

• Acid pKa: 7.944565
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1347055
• LogD (pH = 7.4): -0.5510038
• Log P: -0.19052157
• Molar Refractivity: 39.2933 cm^3
• Polarizability: 16.582977 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%