[2-(aminomethyl)phenyl]boronic acid

• ChemBase ID: 294090
• Molecular Formular: C7H10BNO2
• Molecular Mass: 150.9708
• Monoisotopic Mass: 151.08045897
• SMILES: NCc1ccccc1B(O)O
• Canonical SMILES: NCc1ccccc1B(O)O
• InChI: InChI=1S/C7H10BNO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,10-11H,5,9H2
• InChIKey: NXIUTNQGRDQRHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 248274-03-5
• MDL Number: MFCD06212997
• PubChem SID: 180679621
• PubChem CID: 16427095

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: 95+%