(4-{2,2-dimethyl-3-[(methylamino)oxy]-3-oxopropyl}phenyl)boronic acid

• ChemBase ID: 298386
• Molecular Formular: C12H18BNO4
• Molecular Mass: 251.08662
• Monoisotopic Mass: 251.13288846
• SMILES: B(c1ccc(cc1)CC(C)(C)C(=O)ONC)(O)O
• Canonical SMILES: CNOC(=O)C(Cc1ccc(cc1)B(O)O)(C)C
• InChI: InChI=1S/C12H18BNO4/c1-12(2,11(15)18-14-3)8-9-4-6-10(7-5-9)13(16)17/h4-7,14,16-17H,8H2,1-3H3
• InChIKey: LGSLRBCUDMOTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{2,2-dimethyl-3-[(methylamino)oxy]-3-oxopropyl}phenyl)boronic acid
• IUPAC Traditional name: 4-{2,2-dimethyl-3-[(methylamino)oxy]-3-oxopropyl}phenylboronic acid
• Synonyms: 4-(Boc-aminomethyl)phenylboronic acid; 4-(Boc-aminomethyl)benzeneboronic acid; 4-(Boc-氨甲基)苯硼酸

Database IDs

• CAS Number: 489446-42-6
• MDL Number: MFCD04115637
• PubChem SID: 180683917
• PubChem CID: 73995549

CALCULATED PROPERTIES

• Acid pKa: 8.752422
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8724093
• LogD (pH = 7.4): 2.894088
• Log P: 2.9134
• Molar Refractivity: 74.2716 cm^3
• Polarizability: 26.876554 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%