[4-(2-formamidopropyl)phenyl]boronic acid

• ChemBase ID: 298285
• Molecular Formular: C10H14BNO3
• Molecular Mass: 207.03406
• Monoisotopic Mass: 207.10667371
• SMILES: B(c1ccc(cc1)CC(C)NC=O)(O)O
• Canonical SMILES: OB(c1ccc(cc1)CC(NC=O)C)O
• InChI: InChI=1S/C10H14BNO3/c1-8(12-7-13)6-9-2-4-10(5-3-9)11(14)15/h2-5,7-8,14-15H,6H2,1H3,(H,12,13)
• InChIKey: RYTHGVUMAOHCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-formamidopropyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-formamidopropyl)phenylboronic acid
• Synonyms: 4-(Isopropylaminocarbonyl)phenylboronic acid; 4-(Isopropylcarbamoyl)benzeneboronic acid; 4-(异丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 397843-67-3
• MDL Number: MFCD04039353
• PubChem SID: 180683816
• PubChem CID: 73995456

CALCULATED PROPERTIES

• Acid pKa: 8.752311
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1467583
• LogD (pH = 7.4): 1.128221
• Log P: 1.147
• Molar Refractivity: 53.204 cm^3
• Polarizability: 22.107983 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-167°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%