[3-(pyrrolidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 64826
• Molecular Formular: C11H14BNO3
• Molecular Mass: 219.04476
• Monoisotopic Mass: 219.10667371
• SMILES: C(=O)(N1CCCC1)c1cc(B(O)O)ccc1
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)N1CCCC1
• InChI: InChI=1S/C11H14BNO3/c14-11(13-6-1-2-7-13)9-4-3-5-10(8-9)12(15)16/h3-5,8,15-16H,1-2,6-7H2
• InChIKey: SXTMJRKRWYTPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrrolidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)phenylboronic acid
• Synonyms: 3-(Pyrrolidine-1-carbonyl)phenylboronic acid; 3-(Pyrrolidin-1-ylcarbonyl)benzeneboronic acid 97%; 3-Borono-N-(1-pyrrolidinyl)benzamide; 3-(1-Pyrrolidinylcarbonyl)benzeneboronic acid; 3-(1-吡咯啉基羰基)苯硼酸

Database IDs

• CAS Number: 723281-53-6
• MDL Number: MFCD04115685
• PubChem SID: 162030565
• PubChem CID: 11356428

CALCULATED PROPERTIES

• Acid pKa: 8.607833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.109163
• LogD (pH = 7.4): 1.0835266
• Log P: 1.1095
• Molar Refractivity: 57.0163 cm^3
• Polarizability: 23.009146 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116°C; 113-116°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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%; 98%