(4-{2-[N-(hydroxymethyl)formamido]ethyl}phenyl)boronic acid

• ChemBase ID: 298362
• Molecular Formular: C10H14BNO4
• Molecular Mass: 223.03346
• Monoisotopic Mass: 223.10158833
• SMILES: B(c1ccc(cc1)CCN(CO)C=O)(O)O
• Canonical SMILES: OCN(CCc1ccc(cc1)B(O)O)C=O
• InChI: InChI=1S/C10H14BNO4/c13-7-12(8-14)6-5-9-1-3-10(4-2-9)11(15)16/h1-4,7,14-16H,5-6,8H2
• InChIKey: YNFSRCGQZNVGRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{2-[N-(hydroxymethyl)formamido]ethyl}phenyl)boronic acid
• IUPAC Traditional name: 4-{2-[N-(hydroxymethyl)formamido]ethyl}phenylboronic acid
• Synonyms: 4-(2-Methoxyethylaminocarbonyl)phenylboronic acid; 4-(2-Methoxyethylcarbamoyl)benzeneboronic acid; 4-(2-甲氧基乙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850589-34-3
• MDL Number: MFCD04115682
• PubChem SID: 180683893
• PubChem CID: 73995531

CALCULATED PROPERTIES

• Acid pKa: 8.752354
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.60455847
• LogD (pH = 7.4): 0.58602285
• Log P: 0.6048
• Molar Refractivity: 54.7837 cm^3
• Polarizability: 22.751719 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124°C

Safety Information

• RTECS: Y
• 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: 98%