{3-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 88615
• Molecular Formular: C12H16BNO5
• Molecular Mass: 265.07014
• Monoisotopic Mass: 265.11215302
• SMILES: B(c1cc(ccc1)C(=O)NCCC(=O)OCC)(O)O
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C12H16BNO5/c1-2-19-11(15)6-7-14-12(16)9-4-3-5-10(8-9)13(17)18/h3-5,8,17-18H,2,6-7H2,1H3,(H,14,16)
• InChIKey: COZCKUUEUXAVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(3-ethoxy-3-oxopropyl)carbamoyl]phenylboronic acid
• Synonyms: 3-[(3-Ethoxy-3-oxopropyl)carbamoyl]benzeneboronic acid 97%; 3-(3-ETHOXY-3-OXOPROPYLCARBAMOYL)PHENYLBORONIC ACID; Ethyl 3-(3-boronobenzamido)propionate; 3-[(3-Ethoxy-3-oxopropyl)carbamoyl]benzeneboronic acid; 3-[(3-乙氧基-3-羰基丙基)氨甲酰基]苯硼酸

Database IDs

• CAS Number: 850567-28-1
• MDL Number: MFCD04115701
• PubChem SID: 162075537
• PubChem CID: 44119409

CALCULATED PROPERTIES

• Acid pKa: 8.609123
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.634364
• LogD (pH = 7.4): 0.6088014
• Log P: 0.6347
• Molar Refractivity: 64.8803 cm^3
• Polarizability: 26.393461 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132°C; 128-132°C

Safety Information

• Storage Warning: Irritant
• 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: 97%; 98%