[3-(3-cyanopropanamido)phenyl]boronic acid

• ChemBase ID: 298191
• Molecular Formular: C10H11BN2O3
• Molecular Mass: 218.01694
• Monoisotopic Mass: 218.08627262
• SMILES: B(c1cccc(c1)NC(=O)CCC#N)(O)O
• Canonical SMILES: N#CCCC(=O)Nc1cccc(c1)B(O)O
• InChI: InChI=1S/C10H11BN2O3/c12-6-2-5-10(14)13-9-4-1-3-8(7-9)11(15)16/h1,3-4,7,15-16H,2,5H2,(H,13,14)
• InChIKey: LOTMBJOHHAQNSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-cyanopropanamido)phenyl]boronic acid
• IUPAC Traditional name: 3-(3-cyanopropanamido)phenylboronic acid
• Synonyms: 3-(2-Cyanoethylaminocarbonyl)phenylboronic acid; 3-(2-Cyanoethylaminocarbonyl)benzeneboronic acid; 3-(2-氰基乙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 762262-11-3
• MDL Number: MFCD04115697
• PubChem SID: 180683722
• PubChem CID: 73995382

CALCULATED PROPERTIES

• Acid pKa: 8.680339
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.59441495
• LogD (pH = 7.4): 0.57262075
• Log P: 0.5947
• Molar Refractivity: 55.3391 cm^3
• Polarizability: 21.96374 Å^3
• Polar Surface Area: 93.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-236°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A