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

• ChemBase ID: 298161
• Molecular Formular: C12H18BNO4
• Molecular Mass: 251.08662
• Monoisotopic Mass: 251.13288846
• SMILES: B(c1cccc(c1)CC(C)(C)C(=O)ONC)(O)O
• Canonical SMILES: CNOC(=O)C(Cc1cccc(c1)B(O)O)(C)C
• InChI: InChI=1S/C12H18BNO4/c1-12(2,11(15)18-14-3)8-9-5-4-6-10(7-9)13(16)17/h4-7,14,16-17H,8H2,1-3H3
• InChIKey: BEKMRMNWIOJNQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 199609-62-6
• MDL Number: MFCD06246052
• PubChem SID: 180683692
• PubChem CID: 73995360

CALCULATED PROPERTIES

• Acid pKa: 8.741412
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8724031
• LogD (pH = 7.4): 2.8936164
• Log P: 2.9134
• Molar Refractivity: 74.2716 cm^3
• Polarizability: 26.876589 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%