[3-(2-formamidopropyl)phenyl]boronic acid

• ChemBase ID: 298366
• Molecular Formular: C10H14BNO3
• Molecular Mass: 207.03406
• Monoisotopic Mass: 207.10667371
• SMILES: B(c1cccc(c1)CC(C)NC=O)(O)O
• Canonical SMILES: O=CNC(Cc1cccc(c1)B(O)O)C
• InChI: InChI=1S/C10H14BNO3/c1-8(12-7-13)5-9-3-2-4-10(6-9)11(14)15/h2-4,6-8,14-15H,5H2,1H3,(H,12,13)
• InChIKey: ZGBYAJPRNGJTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-formamidopropyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(2-formamidopropyl)phenylboronic acid
• Synonyms: 3-(Isopropylaminocarbonyl)phenylboronic acid; 3-(Isopropylcarbamoyl)benzeneboronic acid; 3-(异丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 397843-69-5
• MDL Number: MFCD04115690
• PubChem SID: 180683897
• PubChem CID: 73995535

CALCULATED PROPERTIES

• Acid pKa: 8.74109
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.146752
• LogD (pH = 7.4): 1.1277403
• Log P: 1.147
• Molar Refractivity: 53.204 cm^3
• Polarizability: 22.108017 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-260°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%