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

• ChemBase ID: 64828
• Molecular Formular: C11H14BNO3
• Molecular Mass: 219.04476
• Monoisotopic Mass: 219.10667371
• SMILES: C(=O)(N1CCCC1)c1ccc(B(O)O)cc1
• Canonical SMILES: OB(c1ccc(cc1)C(=O)N1CCCC1)O
• InChI: InChI=1S/C11H14BNO3/c14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h3-6,15-16H,1-2,7-8H2
• InChIKey: VKPBESPVHGDDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrrolidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(pyrrolidine-1-carbonyl)phenylboronic acid
• Synonyms: 4-(Pyrrolidine-1-carbonyl)phenylboronic acid; 4-(Pyrrolidine-1-carbonyl)benzeneboronic acid; 4-Borono-N-(1-pyrrolidinyl)benzamide; 4-(1-Pyrrolidinylcarbonyl)benzeneboronic acid; 4-(1-吡咯烷基羰基)苯硼酸

Database IDs

• CAS Number: 389621-81-2
• MDL Number: MFCD03411950
• PubChem SID: 162030567
• PubChem CID: 2773571

CALCULATED PROPERTIES

• Molar Refractivity: 57.0163 cm^3
• Polarizability: 23.009953 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.594493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1091526
• LogD (pH = 7.4): 1.0827403
• Log P: 1.1095

PROPERTIES

Physical Property

• Melting Point: 136-140°C; 136-140°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 96%; 98%