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

• ChemBase ID: 298422
• Molecular Formular: C10H14BNO3
• Molecular Mass: 207.03406
• Monoisotopic Mass: 207.10667371
• SMILES: B(c1cccc(c1)CCN(C)C=O)(O)O
• Canonical SMILES: O=CN(CCc1cccc(c1)B(O)O)C
• InChI: InChI=1S/C10H14BNO3/c1-12(8-13)6-5-9-3-2-4-10(7-9)11(14)15/h2-4,7-8,14-15H,5-6H2,1H3
• InChIKey: XJBQRJLMPYRKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[2-(N-methylformamido)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[2-(N-methylformamido)ethyl]phenylboronic acid
• Synonyms: 3-(n-Propylaminocarbonyl)phenylboronic acid; 3-(n-Propylcarbamoyl)benzeneboronic acid; 3-(正丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850567-22-5
• MDL Number: MFCD04038919
• PubChem SID: 180683953
• PubChem CID: 73995575

CALCULATED PROPERTIES

• Acid pKa: 8.741245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98015213
• LogD (pH = 7.4): 0.961147
• Log P: 0.9804
• Molar Refractivity: 53.6819 cm^3
• Polarizability: 22.108053 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-96°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: 95%