{4-[(pyridin-2-yl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 88452
• Molecular Formular: C12H11BN2O3
• Molecular Mass: 242.03834
• Monoisotopic Mass: 242.08627262
• SMILES: B(c1ccc(cc1)C(=O)Nc1ncccc1)(O)O
• Canonical SMILES: O=C(c1ccc(cc1)B(O)O)Nc1ccccn1
• InChI: InChI=1S/C12H11BN2O3/c16-12(15-11-3-1-2-8-14-11)9-4-6-10(7-5-9)13(17)18/h1-8,17-18H,(H,14,15,16)
• InChIKey: LEAZDTWQWNXKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(pyridin-2-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(pyridin-2-yl)carbamoyl]phenylboronic acid
• Synonyms: 4-(Pyridin-2-yl-aminocarbonyl)benzeneboronic acid 97%; 4-(PYRIDIN-2-YL)AMINOCARBONYLPHENYLBORONIC ACID; 4-(2-Pyridylaminocarbonyl)phenylboronic acid; 4-(2-Pyridylcarbamoyl)benzeneboronic acid; 4-(2-吡啶基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850568-25-1
• MDL Number: MFCD06659876
• PubChem SID: 162075407
• PubChem CID: 44119539

CALCULATED PROPERTIES

• Acid pKa: 8.541003
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0813448
• LogD (pH = 7.4): 2.0522432
• Log P: 2.0824
• Molar Refractivity: 64.2936 cm^3
• Polarizability: 25.250067 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128°C; 124-128°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 97%; 98%