(3-{2-[N-(hydroxymethyl)formamido]ethyl}phenyl)boronic acid

• ChemBase ID: 298282
• Molecular Formular: C10H14BNO4
• Molecular Mass: 223.03346
• Monoisotopic Mass: 223.10158833
• SMILES: B(c1cccc(c1)CCN(CO)C=O)(O)O
• Canonical SMILES: OCN(CCc1cccc(c1)B(O)O)C=O
• InChI: InChI=1S/C10H14BNO4/c13-7-12(8-14)5-4-9-2-1-3-10(6-9)11(15)16/h1-3,6-7,14-16H,4-5,8H2
• InChIKey: GUBLIGWJJYPERA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[N-(hydroxymethyl)formamido]ethyl}phenyl)boronic acid
• IUPAC Traditional name: 3-{2-[N-(hydroxymethyl)formamido]ethyl}phenylboronic acid
• Synonyms: 3-(2-Methoxyethylaminocarbonyl)phenylboronic acid; 3-(2-Methoxyethylcarbamoyl)benzeneboronic acid; 3-(2-甲氧基乙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850567-33-8
• MDL Number: MFCD04115710
• PubChem SID: 180683813
• PubChem CID: 73995452

CALCULATED PROPERTIES

• Acid pKa: 8.741242
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6045522
• LogD (pH = 7.4): 0.58554685
• Log P: 0.6048
• Molar Refractivity: 54.7837 cm^3
• Polarizability: 22.75175 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132°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%