[2-(aminomethyl)phenyl]boronic acid hydrochloride

• ChemBase ID: 796482
• Molecular Formular: C7H11BClNO2
• Molecular Mass: 187.43174
• Monoisotopic Mass: 187.05713668
• SMILES: Cl.B(O)(O)c1c(cccc1)CN
• Canonical SMILES: NCc1ccccc1B(O)O.Cl
• InChI: InChI=1S/C7H10BNO2.ClH/c9-5-6-3-1-2-4-7(6)8(10)11;/h1-4,10-11H,5,9H2;1H
• InChIKey: ZNCKJSCNVLQMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(aminomethyl)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)phenylboronic acid hydrochloride
• Synonyms: (2-(AMinoMethyl)phenyl)boronic acid hydrochloride

Database IDs

• CAS Number: 850589-36-5

CALCULATED PROPERTIES

• Acid pKa: 8.235181
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2272558
• LogD (pH = 7.4): -0.56770146
• Log P: 0.04435489
• Molar Refractivity: 39.0769 cm^3
• Polarizability: 16.897099 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%